Vitas-M small molecule compound
(5alpha,8xi,9xi,14xi,16E)-3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]androstan-17-one
Catalog ID
STK694344
SMILES COc1cc(/C=C/2\CC3[C@](C2=O)(C)CCC2C3CC[C@@H]3[C@]2(C)CCC(C3)O)cc2c1OCO2
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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 C28H36O5 MW 452.59 g/mol Purity >90% as per NMR
InChI
InChI=1S/C28H36O5/c1-27-8-6-19(29)14-18(27)4-5-20-21(27)7-9-28(2)22(20)13-17(26(28)30)10-16-11-23(31-3)25-24(12-16)32-15-33-25/h10-12,18-22,29H,4-9,13-15H2,1-3H3/b17-10+/t18-,19?,20?,21?,22?,27-,28-/m0/s1InChIKey
OEXWBCUJBIXUNV-BIVQYKJXSA-NSynonyms
(5alpha8xi9xi14xi16E)3hydroxy16((7methoxy13benzodioxol5yl)methylidene)androstan17one
(5S10S13S16E)3hydroxy16((7methoxy13benzodioxol5yl)methylidene)1013dimethyl2345678911121415dodecahydro1Hcyclopenta(a)phenanthren17one
CC12CCC(CC1CCC3C2CCC4(C3CC(=CC5=CC6=C(C(=C5)OC)OCO6)C4=O)C)O
COc1cc(C=C2CC3(C@)(C2=O)(C)CCC2C3CC(C@@H)3(C@)2(C)CCC(C3)O)cc2c1OCO2
InChI=1SC28H36O5c1278619(29)1418(27)452021(27)7928(2)22(20)1317(26(28)30)10161123(313)2524(1216)32153325h1012182229H491315H213H3b1710+t1819?20?21?22?2728m0s1
ZINC000035324162
ZINC000253528735
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