5alpha-Bromo-3beta-acetoxy-6beta-hydroxyandrostan-17-one
Basic information
- CAS
4229-69-0- Standard SMILES
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3C[C@@H](O)[C@@]2(Br)C1- InChIKey
LWPBJOOGFJSAQQ-FWFZCRFUSA-N- Molecular formula
- C21H31BrO4
- Average molar mass
- 427.4 g/mol
- Monoisotopic mass
- 426.14057
Overview
structure given in first source
Names & identifiers
- Preferred name
- 5alpha-Bromo-3beta-acetoxy-6beta-hydroxyandrostan-17-one
- IUPAC
- [(3S,5R,6R,8S,9S,10R,13S,14S)-5-bromo-6-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
- English name
- 5-bromo-3,6-dihydroxyandrostan-17-one-3-acetate
- Molecular formula
- C21H31BrO4
- Molecular weight
- 427.37
Names & synonyms
4229-69-05-Bromo-3,6-dihydroxyandrostan-17-one-3-acetateRefChem:5380075alpha-Bromo-3beta-acetoxy-6beta-hydroxyandrostan-17-one5-bromo-3 beta,6 beta-dihydroxy-5 alpha-androstan-17-one-3-acetate419-790-7(3 beta, 5 alpha, 6beta)-3-(acetyloxy)-5-bromo-6-hydroxy-androstan-17-oneEC 419-790-7[(3S,5R,6R,8S,9S,10R,13S,14S)-5-bromo-6-hydroxy-10,13-dimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetateSCHEMBL11535296DTXSID40962411LWPBJOOGFJSAQQ-FWFZCRFUSA-N
Show more names
(3β, 5α, 6β)-3-(acetyloxy)-5-bromo-6-hydroxy-androstan-17-one(3 β, 5 α, 6β)-3-(acetyloxy)-5-bromo-6-hydroxy-androstan-17-oneAndrostan-17-one, 3-(acetyloxy)-5-bromo-6-hydroxy-, (3β,5α,6β)-
5-Bromo-3beta,6beta-dihydroxy-5alpha-androstan-17-one-3-acetate5-Bromo-6-hydroxy-17-oxoandrostan-3-yl acetate3beta-acetoxy-5alpha-bromo-6beta-hydroxyandrostan-17-one5-Bromo-6beta-hydroxy-17-oxo-5alpha-androstan-3beta-yl acetateAndrostan-17-one, 3-(acetyloxy)-5-bromo-6-hydroxy-, (3beta,5alpha,6beta)-
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 636
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H412
- Precautionary statements
- 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P501
- Hazard Codes
- Xi
- Risk Statements
- 43 · 43-52/53
- Safety Statements
- 22 · 22-36/37-61
- REACH Registrations
- Inactive
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Hazard information
Regulatory InformationREACH registered substance: (3 β, 5 α, 6β)-3-(acetyloxy)-5-bromo-6-hydroxy-androstan-17-one (EC: 419-790-7)
Hazard Classes and Categories
Skin sensitisation - category 1
Skin Sens. 1
Safety data
- risk_code
- 43-52/53
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-36/37-61
- Hazard statements
- H317-H412
- REACH Registrations
- Inactive
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P273-P501
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Compound notes
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