3-Bromoacetoxyandrostan-17-one

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Basic information

CAS: 83456-59-1
Standard SMILES: C[C@]12CC[C@@H](OC(=O)CBr)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MHVSXHSVOGMZQU-DQACUKESSA-N
Molecular formula: C21H31BrO3
Average molar mass: 411.4 g/mol
Monoisotopic mass: 410.14566

Overview

structure given in first source

Names & identifiers

Preferred name: 3-Bromoacetoxyandrostan-17-one
IUPAC: [(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
English name: 3-bromoacetoxyandrostan-17-one
Molecular formula: C21H31BrO3
Molecular weight: 411.37

Names & synonyms

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)-Androstan-17-one, 3-[(bromoacetyl)oxy]-, (3α,5α)- (9CI)

Database identifiers

CAS: 83456-59-1
PubChem CID: 134233
DTXSID: DTXSID201003445

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 25
Formal charge: 0
Complexity: 575

Physicochemical properties

Boiling point: 469.617 · 469.617±45.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.303 · 1.303±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

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Compound notes

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