chempirical

Charybdotoxin

C176H277N57O55S7CAS 95751-30-74295.92 g/mol

Open in Covalent MOL file
Structure could not be drawn
AlcoholAmideCarboxylic acidDisulfideGuanidineLactamPhenolPrimary amineSulfide

Properties

Molecular formula
C176H277N57O55S7
Molar mass
4295.92 g/mol
Exact mass
4292.8676 Da
logP
-24.84Crippen estimate
Polar surface area
1860.2 Ų
H-bond donors / acceptors
68 / 68
Rotatable bonds
81
Stereocentres
R, S, S, S, S, S, R, R, S, R, R, S, S, S, S, S, S, S, S, S, R, R, S, S, S, S, R, S, S, S, S, S, S, R, S, S, S, S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
95751-30-7
SMILES
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=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)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](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@@H]5CCC(=O)N5)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CCCCN)CCCCN)CC(=O)N)CCSC)CCCCN)CCCNC(=N)N)CO)[C@@H](C)O)CC(=O)N)CC6=CN=CN6)CC(C)C)CCCNC(=N)N)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC7=CNC8=CC=CC=C87)CO)C(C)C)C(=O)N[C@@H](CC9=CC=C(C=C9)O)C(=O)N[C@@H](CO)C(=O)O)CCCNC(=N)N)CCC(=O)O)CCCCN)CO)[C@@H](C)O)O
InChIKey
CNVQLPPZGABUCM-LIGYZCPXSA-N
InChI
InChI=1S/C176H277N57O55S7/c1-81(2)58-106-149(263)213-110(62-91-67-191-80-197-91)152(266)215-112(64-127(183)246)156(270)231-135(85(8)240)170(284)219-114(69-234)157(271)200-95(36-25-54-192-174(185)186)138(252)196-68-130(249)199-96(32-17-21-50-177)139(253)222-120-75-291-295-79-124(226-159(273)116(71-236)218-167(281)132(82(3)4)228-155(269)113(65-128(184)247)216-169(283)134(84(7)239)230-154(268)108(59-88-28-13-12-14-29-88)210-145(259)102-44-47-129(248)198-102)166(280)232-137(87(10)242)172(286)233-136(86(9)241)171(285)220-115(70-235)158(272)204-98(34-19-23-52-179)141(255)206-104(45-48-131(250)251)147(261)225-122-77-292-290-74-119(223-143(257)99(35-20-24-53-180)201-140(254)97(33-18-22-51-178)203-153(267)111(63-126(182)245)214-148(262)105(49-57-289-11)208-162(120)276)161(275)205-101(38-27-56-194-176(189)190)144(258)224-121(164(278)211-107(60-89-39-41-92(243)42-40-89)150(264)221-118(73-238)173(287)288)76-293-294-78-123(163(277)207-103(43-46-125(181)244)146(260)202-100(142(256)209-106)37-26-55-193-175(187)188)227-168(282)133(83(5)6)229-160(274)117(72-237)217-151(265)109(212-165(122)279)61-90-66-195-94-31-16-15-30-93(90)94/h12-16,28-31,39-42,66-67,80-87,95-124,132-137,195,234-243H,17-27,32-38,43-65,68-79,177-180H2,1-11H3,(H2,181,244)(H2,182,245)(H2,183,246)(H2,184,247)(H,191,197)(H,196,252)(H,198,248)(H,199,249)(H,200,271)(H,201,254)(H,202,260)(H,203,267)(H,204,272)(H,205,275)(H,206,255)(H,207,277)(H,208,276)(H,209,256)(H,210,259)(H,211,278)(H,212,279)(H,213,263)(H,214,262)(H,215,266)(H,216,283)(H,217,265)(H,218,281)(H,219,284)(H,220,285)(H,221,264)(H,222,253)(H,223,257)(H,224,258)(H,225,261)(H,226,273)(H,227,282)(H,228,269)(H,229,274)(H,230,268)(H,231,270)(H,232,280)(H,233,286)(H,250,251)(H,287,288)(H4,185,186,192)(H4,187,188,193)(H4,189,190,194)/t84-,85-,86-,87-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,132+,133+,134+,135+,136+,137+/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Charybdotoxin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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