Vitas-M small molecule compound
(3alpha,5alpha,8xi,9xi,14xi,16alpha)-17-hydroxy-16-methyl-20-oxopregnan-3-yl benzoate
Catalog ID
STL525497
SMILES C[C@@H]1CC2[C@]([C@@]1(O)C(=O)C)(C)CCC1C2CC[C@@H]2[C@]1(C)CC[C@H](C2)OC(=O)c1ccccc1
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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 C29H40O4 MW 452.63 g/mol Purity >90% as per NMR
InChI
InChI=1S/C29H40O4/c1-18-16-25-23-11-10-21-17-22(33-26(31)20-8-6-5-7-9-20)12-14-27(21,3)24(23)13-15-28(25,4)29(18,32)19(2)30/h5-9,18,21-25,32H,10-17H2,1-4H3/t18-,21+,22-,23?,24?,25?,27+,28+,29+/m1/s1InChIKey
ILGNRIAATVOZEW-KCYMOCJLSA-NSynonyms
((3~(R)5~(S)10~(S)13~(S)16~(R)17~(R))17acetyl17hydroxy101316trimethyl1234567891112141516tetradecahydrocyclopenta(a)phenanthren3yl)benzoate
(3alpha5alpha8xi9xi14xi16alpha)17hydroxy16methyl20oxopregnan3ylbenzoate
(3R5S8R9S10S13S14S16R17R)17acetyl17hydroxy101316trimethylhexadecahydro1Hcyclopenta(a)phenanthren3ylbenzoate
135639064
C(C@@H)1C(C@@H)2(C@)((C@@)1(O)C(=O)C)(C)CC(C@H)1(C@H)2CC(C@@H)2(C@)1(C)CC(C@H)(C2)OC(=O)c1ccccc1
InChI=1SC29H40O4c1181625231110211722(3326(31)208657920)121427(213)24(23)131528(254)29(1832)19(2)30h5918212532H1017H214H3t1821+2223?24?25?27+28+29+m1s1
MFCD01545636
ZINC001772491883
ZINC001772491892
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