Vitas-M small molecule compound
methyl (3alpha,8xi,12alpha,14xi,17xi,20xi)-12-bromo-11-oxo-3,9-epoxycholan-24-oate
Catalog ID
STL512326
SMILES COC(=O)CCC(C1CCC2[C@]1(C)[C@@H](Br)C(=O)[C@]13C2CCC2[C@]3(C)CC[C@H](O1)C2)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 C25H37BrO4 MW 481.47 g/mol Purity >90% as per NMR
InChI
InChI=1S/C25H37BrO4/c1-14(5-10-20(27)29-4)17-8-9-18-19-7-6-15-13-16-11-12-23(15,2)25(19,30-16)22(28)21(26)24(17,18)3/h14-19,21H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,21+,23+,24-,25+/m1/s1InChIKey
XDHSPKUJYNEBHS-SYKXEPQHSA-NSynonyms
1094830-45-1(4R)methyl4((3R5R8S9R10S12R13R14S)12bromo1013dimethyl11oxohexadecahydro39epoxycyclopenta(a)phenanthren17yl)pentanoate
1094830451
17386101
COC(=O)CC(C@H)(C1CC(C@@H)2(C@)1(C)(C@@H)(Br)C(=O)(C@)13(C@H)2CC(C@H)2(C@)3(C)CC(C@@H)(O1)C2)C
InChI=1SC25H37BrO4c114(51020(27)294)1789181976151316111223(152)25(193016)22(28)21(26)24(1718)3h141921H513H214H3t14?15?1617?18?19?21+23+2425+m1s1
methyl(3alpha8xi12alpha14xi17xi20xi)12bromo11oxo39epoxycholan24oate
methyl4((1~(R)3~(R)4~(R)14~(R)17~(S))3bromo417dimethyl2oxo18oxapentacyclo(12310^(19)0^(48)0^(1217))octadecan5yl)pentanoate
MFCD02031233
ZINC000253500754
ZINC000253500760
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