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Substance Name: Rolipoltide [INN]
RN: 698389-00-3
UNII: 742PNX69QR
InChIKey: QBBNQCUNZFIUAH-TZGBGHBMSA-N

Molecular Formula

  • C561-H887-N169-O136-S4

Molecular Weight

  • 12303.4893
 
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Names and Synonyms

Name of Substance

  • Rolipoltide [INN]

Synonyms

  • Rolipoltide
  • UNII-742PNX69QR

Registry Numbers

CAS Registry Number

  • 698389-00-3

FDA UNII

  • 742PNX69QR

System Generated Number

  • 0698389003

Structure Descriptors

InChI

1S/C561H887N169O136S4/c1-60-293(33)438(719-546(862)452(314(54)738)726-517(833)397(258-418(582)753)688-475(791)348(157-102-111-205-564)651-480(796)362(191-195-408(572)743)664-496(812)372(233-284(15)16)678-506(822)390(251-331-267-609-281-635-331)685-501(817)382(241-321-143-88-75-89-144-321)682-510(826)393(254-414(578)749)686-477(793)350(159-104-113-207-566)663-519(835)402(277-731)703-459(775)307(47)638-493(809)379(239-319-139-84-73-85-140-319)696-537(853)445(300(40)67-8)718-518(834)400(262-431(768)769)701-539(855)444(299(39)66-7)715-489(805)360(174-128-222-620-560(604)605)655-470(786)345(167-121-215-613-553(590)591)644-421(756)270-627-464(780)389(250-330-266-608-280-634-330)699-540(856)446(301(41)68-9)722-542(858)447(302(42)69-10)720-532(848)436(291(29)30)712-516(832)396(257-417(581)752)691-521(837)404(279-733)705-531(847)435(290(27)28)710-488(804)358(172-126-220-618-558(600)601)656-471(787)351(160-105-114-208-567)670-536(852)442(297(37)64-5)717-515(831)385(243-323-147-92-77-93-148-323)695-529(845)433(288(23)24)708-487(803)359(173-127-221-619-559(602)603)657-472(788)354(168-122-216-614-554(592)593)661-509(825)395(256-416(580)751)693-523(839)405-176-130-224-728(405)428(763)276-633-463(779)375(236-316-133-78-70-79-134-316)679-481(797)363(192-196-409(573)744)667-508(824)392(253-413(577)748)689-500(816)380(240-320-141-86-74-87-142-320)673-458(774)309(49)641-528(844)432(287(21)22)713-545(861)453(315(55)739)727-533(849)437(292(31)32)711-485(801)352(161-106-115-209-568)650-461(777)338(571)199-227-867-56)525(841)630-275-427(762)707-448(310(50)734)526(842)631-272-423(758)646-343(165-119-213-611-551(586)587)468(784)653-356(170-124-218-616-556(596)597)479(795)683-386(247-327-263-622-339-152-97-94-149-335(327)339)503(819)659-349(158-103-112-206-565)476(792)687-394(255-415(579)750)511(827)690-391(252-412(576)747)507(823)662-361(175-129-223-621-561(606)607)490(806)714-443(298(38)65-6)538(854)698-388(249-329-265-624-341-154-99-96-151-337(329)341)505(821)677-371(232-283(13)14)495(811)665-364(193-197-410(574)745)482(798)680-378(238-318-137-82-72-83-138-318)492(808)637-306(46)456(772)649-346(155-100-109-203-562)474(790)676-374(235-286(19)20)512(828)723-449(311(51)735)527(843)632-273-425(760)648-377(237-317-135-80-71-81-136-317)513(829)725-451(313(53)737)543(859)694-373(234-285(17)18)497(813)668-366(200-228-868-57)462(778)626-269-420(755)643-342(164-118-212-610-550(584)585)467(783)652-355(169-123-217-615-555(594)595)478(794)675-370(231-282(11)12)494(810)658-347(156-101-110-204-563)473(789)671-368(202-230-870-59)547(863)729-225-132-178-407(729)524(840)669-367(201-229-869-58)484(800)681-384(246-326-183-189-334(742)190-184-326)514(830)716-440(295(35)62-3)534(850)640-303(43)454(770)625-268-424(759)647-376(244-324-179-185-332(740)186-180-324)498(814)660-353(162-107-116-210-569)491(807)724-450(312(52)736)544(860)697-383(242-322-145-90-76-91-146-322)502(818)692-398(260-429(764)765)465(781)628-271-422(757)645-344(166-120-214-612-552(588)589)469(785)654-357(171-125-219-617-557(598)599)486(802)709-434(289(25)26)530(846)700-399(261-430(766)767)466(782)629-274-426(761)706-439(294(34)61-2)541(857)721-441(296(36)63-4)535(851)642-304(44)455(771)636-305(45)457(773)674-381(245-325-181-187-333(741)188-182-325)499(815)666-365(194-198-411(575)746)483(799)702-401(259-419(583)754)548(864)730-226-131-177-406(730)522(838)639-308(48)460(776)704-403(278-732)520(836)684-387(248-328-264-623-340-153-98-95-150-336(328)340)504(820)672-369(549(865)866)163-108-117-211-570/h70-99,133-154,179-190,263-267,280-315,338,342-407,432-453,622-624,731-742H,60-69,100-132,155-178,191-262,268-279,562-571H2,1-59H3,(H2,572,743)(H2,573,744)(H2,574,745)(H2,575,746)(H2,576,747)(H2,577,748)(H2,578,749)(H2,579,750)(H2,580,751)(H2,581,752)(H2,582,753)(H2,583,754)(H,608,634)(H,609,635)(H,625,770)(H,626,778)(H,627,780)(H,628,781)(H,629,782)(H,630,841)(H,631,842)(H,632,843)(H,633,779)(H,636,771)(H,637,808)(H,638,809)(H,639,838)(H,640,850)(H,641,844)(H,642,851)(H,643,755)(H,644,756)(H,645,757)(H,646,758)(H,647,759)(H,648,760)(H,649,772)(H,650,777)(H,651,796)(H,652,783)(H,653,784)(H,654,785)(H,655,786)(H,656,787)(H,657,788)(H,658,810)(H,659,819)(H,660,814)(H,661,825)(H,662,823)(H,663,835)(H,664,812)(H,665,811)(H,666,815)(H,667,824)(H,668,813)(H,669,840)(H,670,852)(H,671,789)(H,672,820)(H,673,774)(H,674,773)(H,675,794)(H,676,790)(H,677,821)(H,678,822)(H,679,797)(H,680,798)(H,681,800)(H,682,826)(H,683,795)(H,684,836)(H,685,817)(H,686,793)(H,687,792)(H,688,791)(H,689,816)(H,690,827)(H,691,837)(H,692,818)(H,693,839)(H,694,859)(H,695,845)(H,696,853)(H,697,860)(H,698,854)(H,699,856)(H,700,846)(H,701,855)(H,702,799)(H,703,775)(H,704,776)(H,705,847)(H,706,761)(H,707,762)(H,708,803)(H,709,802)(H,710,804)(H,711,801)(H,712,832)(H,713,861)(H,714,806)(H,715,805)(H,716,830)(H,717,831)(H,718,834)(H,719,862)(H,720,848)(H,721,857)(H,722,858)(H,723,828)(H,724,807)(H,725,829)(H,726,833)(H,727,849)(H,764,765)(H,766,767)(H,768,769)(H,865,866)(H4,584,585,610)(H4,586,587,611)(H4,588,589,612)(H4,590,591,613)(H4,592,593,614)(H4,594,595,615)(H4,596,597,616)(H4,598,599,617)(H4,600,601,618)(H4,602,603,619)(H4,604,605,620)(H4,606,607,621)/t293-,294-,295-,296-,297-,298-,299-,300-,301-,302-,303-,304-,305-,306-,307-,308-,309-,310+,311+,312+,313+,314+,315+,338-,342-,343-,344-,345-,346-,347-,348-,349-,350-,351-,352-,353-,354-,355-,356-,357-,358-,359-,360-,361-,362-,363-,364-,365-,366-,367-,368-,369-,370-,371-,372-,373-,374-,375-,376-,377-,378-,379-,380-,381-,382-,383-,384-,385-,386-,387-,388-,389-,390-,391-,392-,393-,394-,395-,396-,397-,398-,399-,400-,401-,402-,403-,404-,405-,406-,407-,432-,433-,434-,435-,436-,437-,438-,439-,440-,441-,442-,443-,444-,445-,446-,447-,448-,449-,450-,451-,452-,453-/m0/s1

InChIKey

QBBNQCUNZFIUAH-TZGBGHBMSA-N

Smiles

N([C@@H](C)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)Cc2c[nH]c3c2cccc3)CO)CCC1)CC(=O)N)CCC(=O)N)Cc1ccc(cc1)O)[C@@H](C)CC)[C@@H](C)CC)CC(=O)O)[C@@H](C)C)CCCNC(=N)N)CCCNC(=N)N)CC(=O)O)Cc1ccccc1)[C@@H](O)C)CCCCN)Cc1ccc(cc1)O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(CCC2)C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCSC)CCCCN)[C@@H](C)C)[C@@H](O)C)[C@@H](C)C)C)Cc2ccccc2)CC(=O)N)CCC(=O)N)Cc2ccccc2)CC(=O)N)CCCNC(=N)N)CCCNC(=N)N)[C@@H](C)C)Cc2ccccc2)[C@@H](C)CC)CCCCN)CCCNC(=N)N)[C@@H](C)C)CO)CC(=O)N)[C@@H](C)C)[C@@H](C)CC)[C@@H](C)CC)Cc2[nH]cnc2)CCCNC(=N)N)CCCNC(=N)N)[C@@H](C)CC)CC(=O)O)[C@@H](C)CC)Cc2ccccc2)C)CO)CCCCN)CC(=O)N)Cc2ccccc2)Cc2[nH]cnc2)CC(C)C)CCC(=O)N)CCCCN)CC(=O)N)[C@@H](O)C)[C@@H](C)CC)[C@@H](O)C)CCCNC(=N)N)CCCNC(=N)N)Cc2c[nH]c3c2cccc3)CCCCN)CC(=O)N)CC(=O)N)CCCNC(=N)N)[C@@H](C)CC)Cc2c[nH]c3c2cccc3)CC(C)C)CCC(=O)N)Cc2ccccc2)C)CCCCN)CC(C)C)[C@@H](O)C)Cc2ccccc2)[C@@H](O)C)CC(C)C)CCSC)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)CCCCN)CCSC)CCC1)CCSC)Cc1ccc(cc1)O)[C@@H](C)CC