7,17-Dioxoandrost-5-en-3-yl acetate
Basic information
- CAS
1449-61-2- Standard SMILES
CC(=O)OC1CCC2(C)C(=CC(=O)C3C4CCC(=O)C4(C)CCC32)C1- InChIKey
VVSMJVQHDZUPIL-UHFFFAOYSA-N- Molecular formula
- C21H28O4
- Average molar mass
- 344.4 g/mol
- Monoisotopic mass
- 344.19875937
Names & identifiers
- Preferred name
- 7,17-Dioxoandrost-5-en-3-yl acetate
- IUPAC
- (10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
- English name
- Androst-5-en-3-ol-7,17-dione acetate
- Molecular formula
- C21H28O4
- Molecular weight
- 344.45
Names & synonyms
7,17-Dioxoandrost-5-en-3-yl acetateAndrost-5-en-3-ol-7,17-dione acetate7-Oxo-dehydroepiandrosterone acetateNSC134911(10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetateDTXSID70932445AKOS004903478PD0634207-OXO-DHA7-KETO-DHEA7-Oxo-Dhea Acetate3-ACETYL-7-OXO-DHEA
Show more names
3-ACEDYL-7-KETO-DHEA3-ACETYL-7-KETO-DHEA17-Dioxoandrost-5-en-3-yl acetate7-0xodehydroepiandrosteroneacetate5-Androsten-3--ol-7,17-dioneacetate
Database identifiers
- CAS
1449-61-2- PubChem CID
- 281902
- DTXSID
DTXSID70932445
Properties
Computed structural properties
- XLogP
- 2.6
- 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
- 677
Physicochemical properties
- Melting point
- 184.5 · 184.5-187.5 °C
- Boiling point
- 479.6 · 479.6±45.0 °C(Predicted)
- Density
- 1.17 · 1.17±0.1 g/cm3(Predicted)
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- InChI
- InChI=1/C21H28O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h11,14-16,19H,4-10H2,1-3H3/t14-,15-,16-,19-,20-,21-/s3
- InChIKey
- VVSMJVQHDZUPIL-XHRCOXFGNA-N
- SMILES
- [C@@]12([H])C(=O)C=C3C[C@@H](OC(=O)C)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(CC[C@@]21[H])=O |&1:0,7,14,16,20,25,r|
- CAS DataBase Reference
- 1449 · 1449-61-2(CAS DataBase Reference)
- FDA UNII
- 84 RQ0XOM11 · 84RQ0XOM11
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses7-Keto Naturalean is a reactant used in the synthesis of C19-steroidal androgen receptor modulators for potential treatment of prostate cancer.
Upstream & downstream products
Downstream products
Related reactions
1 records
Compound notes
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