4-Acetoxy-4-androstene-3,17-dione
Basic information
- CAS
61630-32-8- Standard SMILES
CC(=O)OC1=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O- InChIKey
LRXSFNGKRCOHRS-VMRCMBGLSA-N- Molecular formula
- C21H28O4
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.19875937
Overview
aromatase (estrogen synthetase) inhibitor
Names & identifiers
- Preferred name
- 4-Acetoxy-4-androstene-3,17-dione
- IUPAC
- [(8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
- English name
- 4-Androsten-4-ol-3,17-dione acetate
- Molecular formula
- C21H28O4
- Molecular weight
- 344.44
Names & synonyms
4-Acetoxy-4-androstene-3,17-dione61630-32-84-(Acetyloxy)androst-4-ene-3,17-dioneDTXSID00210647RefChem:912286DTXCID301331384-Androsten-4-ol-3,17-dione acetate[(8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate3,17-dioxoandrost-4-en-4-yl acetateBRN 5126061Androst-4-ene-3,17-dione, 4-(acetyloxy)-SCHEMBL1553350
Show more names
ACETOXYANDROSTENEDIONE4-ACETOXY-4-ANDROSTENE-3,12-DIONE4-HYDROXY ANDROSTENEDIONE ACETATE4-Androsten-4-oi-3,17-dione acetate4-(acetyloxy)-androst-4-ene-17-dione17-dione,4-hydroxy-androst-4-ene-acetate(ester)
CHEMBL5280814ANDROST-4-ENE-3,17-DIONE, 4-HYDROXY-, ACETATE (ester)NS00123289
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 690
Physicochemical properties
- Melting point
- 184 · 184-185 °C
- Boiling point
- 501.2 · 501.2±50.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- LogP
- 2.325 · 2.325 (est)
- WGK Germany
- 3 · 3
- RTECS
- 8153000 · BV8153000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- BV8153000
Suppliers
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Related reactions
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Compound notes
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