Vitas-M small molecule compound

(3E,8xi,14xi,17xi)-3-(2-carbamothioylhydrazinylidene)-14-hydroxycard-20(22)-enolide

Catalog ID
STL004331
SMILES NC(=S)N/N=C/1\CC[C@]2(C(C1)CCC1[C@@H]2CC[C@]2(C1(O)CCC2C1=CC(=O)OC1)C)C

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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.

We do not supply quantities above 5 g.

Structure and other identifiers

2D representation rendered from the SMILES, with core physicochemical data.
Formula C24H35N3O3S MW 445.63 g/mol Purity >90% as per NMR
InChI
InChI=1S/C24H35N3O3S/c1-22-8-5-16(26-27-21(25)31)12-15(22)3-4-19-18(22)6-9-23(2)17(7-10-24(19,23)29)14-11-20(28)30-13-14/h11,15,17-19,29H,3-10,12-13H2,1-2H3,(H3,25,27,31)/b26-16+/t15?,17?,18-,19?,22-,23+,24?/m0/s1
InChIKey
TYBQFRBNYXEIEX-ZACXLGICSA-N
Synonyms

((E)((9S10S13R)14hydroxy1013dimethyl17(5oxo2Hfuran3yl)24567891112151617dodecahydro1Hcyclopenta(a)phenanthren3ylidene)amino)thiourea
(3E8XI14XI17XI)3(2CARBAMOTHIOYLHYDRAZINYLIDENE)14HYDROXYCARD20(22)ENOLIDE
2((9S10S13R)14hydroxy1013dimethyl17(5oxo25dihydrofuran3yl)dodecahydro1Hcyclopenta(a)phenanthren3(2H4H10H)ylidene)hydrazinecarbothioamide
CC12CCC(=NNC(=S)N)CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C
InChI=1SC24H35N3O3Sc1228516(262721(25)31)1215(22)341918(22)6923(2)17(71024(1923)29)141120(28)301314h1115171929H3101213H212H3(H3252731)b2616+t15?17?1819?2223+24?m0s1
MFCD04143136
NC(=S)NN=C1CC(C@)2(C(C1)CCC1(C@@H)2CC(C@)2(C1(O)CCC2C1=CC(=O)OC1)C)C
ZINC000012662714
ZINC000257173641

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.