3-Bromoacetoxyandrostan-17-one
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
Molecular Identity
3-Bromoacetoxyandrostan-17-one
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate
PubChem CID: 134233
2D Structure
Properties
C21H31BrO3
Molecular Formula
411.40
Molecular Weight
g/mol
410.1457
Exact Mass
Da
5.1
XLogP
Above Lipinski threshold
43.4
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
3
H-Bond Acceptors
575
Complexity
SMILES
Canonical SMILES
SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OC(=O)CBrIsomeric SMILES
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OC(=O)CBrSynonyms(11)
83456-59-13-Bromoacetoxyandrostan-17-oneRefChem:93233BrAnd3alpha-Bromoacetoxyandrosterone[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-bromoacetate3-((Bromoacetyl)oxy)androstan-17-one (3alpha,5alpha)-DTXSID20100344517-Oxoandrostan-3-yl bromoacetate17-Oxo-5alpha-androstan-3alpha-yl bromoacetateAndrostan-17-one, 3-((bromoacetyl)oxy)-, (3alpha,5alpha)-
Data from PubChem (NCBI)
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