Vitas-M small molecule compound
(3alpha,5beta,12alpha)-N-[(2E)-1,3-benzothiazol-2(3H)-ylidene]-3,12-dihydroxycholan-24-amide
Catalog ID
STL538569
SMILES O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)/N=c\1/sc2c([nH]1)cccc2)C)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 C31H44N2O3S MW 524.77 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H44N2O3S/c1-18(8-13-28(36)33-29-32-25-6-4-5-7-26(25)37-29)22-11-12-23-21-10-9-19-16-20(34)14-15-30(19,2)24(21)17-27(35)31(22,23)3/h4-7,18-24,27,34-35H,8-17H2,1-3H3,(H,32,33,36)/t18-,19-,20-,21+,22-,23+,24+,27+,30+,31-/m1/s1InChIKey
UBZVQGPSORVQAE-JURVNPNNSA-NSynonyms
(3alpha5beta12alpha)N((2E)13benzothiazol2(3H)ylidene)312dihydroxycholan24amide
(4~(R))~(N)(13benzothiazol2yl)4((3~(R)5~(R)8~(R)9~(S)10~(S)12~(S)13~(R)14~(S)17~(R))312dihydroxy1013dimethyl23456789111214151617tetradecahydro1~(H)cyclopenta(a)phenanthren17yl)pentanamide
71691871
InChI=1SC31H44N2O3Sc118(81328(36)33293225645726(25)3729)2211122321109191620(34)141530(192)24(21)1727(35)31(2223)3h471824273435H817H213H3(H323336)t18192021+2223+24+27+30+31m1s1
ZINC000072325108
ZINC72325108
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