Vitas-M small molecule compound

(9xi,14xi)-17-hydroxy-3,20-dioxopregn-4-en-21-yl 4-{[2-(4-fluorophenyl)ethyl]amino}-4-oxobutanoate

Catalog ID
STL002074
SMILES O=C(CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCc1ccc(cc1)F

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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 C33H42FNO6 MW 567.70 g/mol Purity >90% as per NMR
InChI
InChI=1S/C33H42FNO6/c1-31-15-11-24(36)19-22(31)5-8-25-26(31)12-16-32(2)27(25)13-17-33(32,40)28(37)20-41-30(39)10-9-29(38)35-18-14-21-3-6-23(34)7-4-21/h3-4,6-7,19,25-27,40H,5,8-18,20H2,1-2H3,(H,35,38)/t25-,26?,27?,31+,32+,33+/m1/s1
InChIKey
GQSYYJDKBKHBDE-IFOANGDKSA-N
Synonyms

(2((8R10R13S17R)17hydroxy1013dimethyl3oxo267891112141516decahydro1Hcyclopenta(a)phenanthren17yl)2oxoethyl)4(2(4fluorophenyl)ethylamino)4oxobutanoate
(9XI14XI)17HYDROXY320DIOXOPREGN4EN21YL4((2(4FLUOROPHENYL)ETHYL)AMINO)4OXOBUTANOATE
2((8R9S10R13S14S17R)17hydroxy1013dimethyl3oxo2367891011121314151617tetradecahydro1Hcyclopenta(a)phenanthren17yl)2oxoethyl4((4fluorophenethyl)amino)4oxobutanoate
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)COC(=O)CCC(=O)NCCC5=CC=C(C=C5)F)O)C
InChI=1SC33H42FNO6c131151124(36)1922(31)582526(31)121632(2)27(25)131733(3240)28(37)204130(39)10929(38)351814213623(34)7421h346719252740H581820H212H3(H3538)t2526?27?31+32+33+m1s1
MFCD05670750
O=C(CCC(=O)OCC(=O)(C@@)1(O)CC(C@@H)2(C@)1(C)CC(C@H)1(C@H)2CCC2=CC(=O)CC(C@)12C)NCCc1ccc(cc1)F
O=C(CCC(=O)OCC(=O)(C@@)1(O)CCC2(C@)1(C)CCC1(C@H)2CCC2=CC(=O)CC(C@)12C)NCCc1ccc(cc1)F
ZINC000070692171
ZINC000253487209

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Available files

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