Vitas-M small molecule compound

methyl (8xi,9xi,14xi,17xi,20xi)-3-oxochol-4-en-24-oate

Catalog ID
STK970693
SMILES COC(=O)CCC(C1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)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 C25H38O3 MW 386.57 g/mol Purity >90% as per NMR
InChI
InChI=1S/C25H38O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h15-16,19-22H,5-14H2,1-4H3/t16?,19?,20?,21?,22?,24-,25+/m0/s1
InChIKey
WDIPFMUQXPGENA-GMQIHNGNSA-N
Synonyms
1095319-85-9
1095319859
CC(CCC(=O)OC)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
COC(=O)CCC(C1CCC2(C@)1(C)CCC1C2CCC2=CC(=O)CC(C@)12C)C
InChI=1SC25H38O3c116(51023(27)284)2089211976171518(26)111324(172)22(19)121425(2021)3h15161922H514H214H3t16?19?20?21?22?2425+m0s1
METHYL(8XI9XI14XI17XI20XI)3OXOCHOL4EN24OATE
methyl4((10R13R)1013dimethyl3oxo126789111214151617dodecahydrocyclopenta(a)phenanthren17yl)pentanoate
methyl4((10R13R)1013dimethyl3oxo2367891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)pentanoate
MFCD02249291
ZINC000012660587
ZINC000253500098

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Available files

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