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Substance Name: Anthopleurin B
RN: 72067-68-6
InChIKey: TUHAFVOIZUEHEB-WPGXOETGSA-N

Molecular Formula

  • C231-H344-N68-O63-S6

Molecular Weight

  • 5274.0676
 
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Names and Synonyms

Name of Substance

  • Anthopleurin B

Systematic Name

  • Anthopleurin B

Registry Numbers

CAS Registry Number

  • 72067-68-6

System Generated Number

  • 0072067686

Structure Descriptors

InChI

1S/C231H344N68O63S6/c1-15-118(11)186(222(354)254-98-178(312)261-146(80-125-91-248-134-46-24-21-43-131(125)134)203(335)286-163(109-366)215(347)288-161(107-364)212(344)265-138(49-27-30-64-233)197(329)268-140(229(361)362)50-28-31-65-234)292-209(341)152(86-174(238)308)277-217(349)167-54-35-69-295(167)181(315)100-255-191(323)148(82-127-93-243-112-257-127)269-189(321)120(13)259-196(328)137(48-26-29-63-232)264-211(343)160(106-363)287-206(338)151(85-173(237)307)274-205(337)149(83-128-94-244-113-258-128)273-202(334)145(79-124-90-247-133-45-23-20-42-130(124)133)260-176(310)96-251-194(326)157(103-301)284-220(352)170-57-38-72-298(170)227(359)165(111-368)263-179(313)97-252-195(327)158(104-302)283-219(351)169-56-37-71-297(169)226(358)155(78-123-59-61-129(305)62-60-123)280-201(333)144(77-122-40-18-17-19-41-122)271-204(336)147(81-126-92-249-135-47-25-22-44-132(126)135)272-198(330)142(75-115(5)6)278-223(355)187(119(12)16-2)291-180(314)99-253-193(325)156(102-300)281-199(331)143(76-116(7)8)279-224(356)188(121(14)304)293-208(340)150(84-172(236)306)262-177(311)95-250-190(322)136(51-32-66-245-230(239)240)266-218(350)168-55-36-70-296(168)225(357)139(52-33-67-246-231(241)242)267-216(348)166-53-34-68-294(166)182(316)101-256-192(324)153(87-183(317)318)275-210(342)159(105-303)282-207(339)154(88-184(319)320)276-213(345)162(108-365)285-200(332)141(74-114(3)4)270-214(346)164(110-367)289-221(353)171-58-39-73-299(171)228(360)185(117(9)10)290-175(309)89-235/h17-25,40-47,59-62,90-94,112-121,136-171,185-188,247-249,300-305,363-368H,15-16,26-39,48-58,63-89,95-111,232-235H2,1-14H3,(H2,236,306)(H2,237,307)(H2,238,308)(H,243,257)(H,244,258)(H,250,322)(H,251,326)(H,252,327)(H,253,325)(H,254,354)(H,255,323)(H,256,324)(H,259,328)(H,260,310)(H,261,312)(H,262,311)(H,263,313)(H,264,343)(H,265,344)(H,266,350)(H,267,348)(H,268,329)(H,269,321)(H,270,346)(H,271,336)(H,272,330)(H,273,334)(H,274,337)(H,275,342)(H,276,345)(H,277,349)(H,278,355)(H,279,356)(H,280,333)(H,281,331)(H,282,339)(H,283,351)(H,284,352)(H,285,332)(H,286,335)(H,287,338)(H,288,347)(H,289,353)(H,290,309)(H,291,314)(H,292,341)(H,293,340)(H,317,318)(H,319,320)(H,361,362)(H4,239,240,245)(H4,241,242,246)/t118-,119-,120-,121+,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,185-,186-,187-,188-/m0/s1

InChIKey

TUHAFVOIZUEHEB-WPGXOETGSA-N

Smiles

[H]/N=C(\N)/NCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc4ccc(cc4)O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc7c[nH]c8c7cccc8)C(=O)N[C@@H](Cc9cnc[nH]9)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(=N/[H])/N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)CN