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Substance Name: Anthopleurin C
RN: 68856-71-3
InChIKey: PCXSPONYIMSERR-RPSHIQOFSA-N

Molecular Formula

  • C210-H306-N62-O60-S6

Molecular Weight

  • 4892.5903
 
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Names and Synonyms

Name of Substance

  • Anthopleurin C

Systematic Name

  • Anthopleurin C

Registry Numbers

CAS Registry Number

  • 68856-71-3

System Generated Number

  • 0068856713

Structure Descriptors

InChI

1S/C210H317N63O61S6/c1-19-104(13)167-203(328)230-83-157(285)238-130(66-111-76-224-119-42-25-22-39-116(111)119)186(311)260-145-94-337-338-95-146(263-201(326)151-51-37-61-273(151)209(334)166(103(11)12)264-154(282)74-214)196(321)244-125(46-29-32-56-213)181(306)259-144-93-336-335-91-142(194(319)242-123(44-27-30-54-211)179(304)236-107(16)173(298)246-132(68-113-78-220-97-233-113)175(300)231-85-161(289)271-59-35-49-149(271)202(327)269-170(109(18)279)207(332)267-167)261-189(314)134(70-153(216)281)250-188(313)133(69-114-79-221-98-234-114)249-185(310)129(65-110-75-223-118-41-24-21-38-115(110)118)237-155(283)82-228-178(303)139(88-275)257-200(325)150-50-36-60-272(150)208(333)147(96-340-339-92-143(262-198(145)323)195(320)243-124(45-28-31-55-212)180(305)241-121(171(217)296)52-53-152(215)280)240-158(286)80-226-172(297)106(15)235-182(307)126(62-99(3)4)247-187(312)131(67-112-77-225-120-43-26-23-40-117(112)120)248-183(308)127(63-100(5)6)253-205(330)168(105(14)20-2)265-159(287)84-229-177(302)138(87-274)255-184(309)128(64-101(7)8)254-206(331)169(108(17)278)268-191(316)136(72-163(292)293)239-156(284)81-227-174(299)122(47-33-57-222-210(218)219)245-204(329)165(102(9)10)266-193(318)141(90-277)258-199(324)148-48-34-58-270(148)160(288)86-232-176(301)135(71-162(290)291)251-192(317)140(89-276)256-190(315)137(73-164(294)295)252-197(144)322/h21-26,38-43,75-79,97-109,121-151,165-170,223-225,274-279H,19-20,27-37,44-74,80-96,211-214H2,1-18H3,(H2,215,280)(H2,216,281)(H2,217,296)(H,220,233)(H,221,234)(H,226,297)(H,227,299)(H,228,303)(H,229,302)(H,230,328)(H,231,300)(H,232,301)(H,235,307)(H,236,304)(H,237,283)(H,238,285)(H,239,284)(H,240,286)(H,241,305)(H,242,319)(H,243,320)(H,244,321)(H,245,329)(H,246,298)(H,247,312)(H,248,308)(H,249,310)(H,250,313)(H,251,317)(H,252,322)(H,253,330)(H,254,331)(H,255,309)(H,256,315)(H,257,325)(H,258,324)(H,259,306)(H,260,311)(H,261,314)(H,262,323)(H,263,326)(H,264,282)(H,265,287)(H,266,318)(H,267,332)(H,268,316)(H,269,327)(H,290,291)(H,292,293)(H,294,295)(H4,218,219,222)/t104-,105-,106-,107-,108+,109+,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,165-,166-,167-,168-,169-,170-/m0/s1

InChIKey

PCXSPONYIMSERR-RPSHIQOFSA-N

Smiles

CC[C@H](C)[C@H]1C(=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]2CSSC[C@H](NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N3)Cc5c[nH]c6c5cccc6)[C@@H](C)CC)[C@@H](C)O)Cc7cnc[nH]7)C)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]8CCCN8C2=O)CO)Cc9c[nH]c2c9cccc2)Cc2cnc[nH]2)CC(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=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)N1)CO)CC(C)C)[C@@H](C)O)CC(=O)O)CCCNC(=N)N)C(C)C)CO)CC(=O)O)CO)CC(=O)O)CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N)C)CC(C)C)Cc1c[nH]c2c1cccc2)CC(C)C