Vitas-M small molecule compound
(3alpha,5beta,12alpha)-3,12-dihydroxy-N-[(2Z)-4,5,6,7-tetrahydro-1,3-benzothiazol-2(3H)-ylidene]cholan-24-amide
Catalog ID
STL538497
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 C31H48N2O3S MW 528.80 g/mol Purity >90% as per NMR
InChI
InChI=1S/C31H48N2O3S/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/h18-24,27,34-35H,4-17H2,1-3H3,(H,32,33,36)/t18-,19-,20-,21+,22-,23+,24+,27+,30+,31-/m1/s1InChIKey
FOIQFPAUTBOFQV-JURVNPNNSA-NSynonyms
(3alpha5beta12alpha)312dihydroxyN((2Z)4567tetrahydro13benzothiazol2(3H)ylidene)cholan24amide
(4~(R))4((3~(R)5~(R)8~(R)9~(S)10~(S)12~(S)13~(R)14~(S)17~(R))312dihydroxy1013dimethyl23456789111214151617tetradecahydro1~(H)cyclopenta(a)phenanthren17yl)~(N)(4567tetrahydro13benzothiazol2yl)pentanamide
71692136
InChI=1SC31H48N2O3Sc118(81328(36)33293225645726(25)3729)2211122321109191620(34)141530(192)24(21)1727(35)31(2223)3h1824273435H417H213H3(H323336)t18192021+2223+24+27+30+31m1s1
ZINC000072325746
ZINC72325746
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