Vitas-M small molecule compound

4-oxo-4-{[(5alpha,8xi,9xi,14xi)-20-oxopregn-16-en-3-yl]oxy}butanoic acid

Catalog ID
STL526638
SMILES O=C(OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC=C2C(=O)C)C)C)CCC(=O)O

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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 C25H36O5 MW 416.56 g/mol Purity >90% as per NMR
InChI
InChI=1S/C25H36O5/c1-15(26)19-6-7-20-18-5-4-16-14-17(30-23(29)9-8-22(27)28)10-12-24(16,2)21(18)11-13-25(19,20)3/h6,16-18,20-21H,4-5,7-14H2,1-3H3,(H,27,28)/t16-,17?,18?,20?,21?,24-,25+/m0/s1
InChIKey
ISWWOVSADRRNCB-CWUTVWNISA-N
Synonyms

16397497
4(((5~(S)10~(S)13~(S))17acetyl1013dimethyl2345678911121415dodecahydro1~(H)cyclopenta(a)phenanthren3yl)oxy)4oxobutanoicacid
4(((5S10S13S)17acetyl1013dimethyl23456789101112131415tetradecahydro1Hcyclopenta(a)phenanthren3yl)oxy)4oxobutanoicacid
4oxo4(((5alpha8xi9xi14xi)20oxopregn16en3yl)oxy)butanoicacid
InChI=1SC25H36O5c115(26)1967201854161417(3023(29)9822(27)28)101224(162)21(18)111325(1920)3h616182021H45714H213H3(H2728)t1617?18?20?21?2425+m0s1
MFCD03006204
O=C(OC1CC(C@)2((C@H)(C1)CCC1C2CC(C@)2(C1CC=C2C(=O)C)C)C)CCC(=O)O
ZINC000012660608
ZINC000253499512

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Available files

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