Basic information
- CAS
5953-63-9- Standard SMILES
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(OC(=O)c4ccccc4)CCC32)C1- InChIKey
JVRUDYNTKOCRNP-UHFFFAOYSA-N- Molecular formula
- C28H36O4
- Average molar mass
- 436.6 g/mol
- Monoisotopic mass
- 436.26135963
Names & identifiers
- Preferred name
- 3-(Acetyloxy)androst-5-en-17-yl benzoate
- IUPAC
- (3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) benzoate
Names & synonyms
ANDROSTENEDIOL-3-ACETATE-17-BENZOATE3-(Acetyloxy)androst-5-en-17-yl benzoate(3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) benzoateAndrostenediol 3-acetate-17-benzoateNSC-148900Maybridge1_005466Oprea1_289485DivK1c_001754CHEMBL4794628HMS557A10DTXSID00974939BBL028342
Show more names
NSC148900AKOS024480019CCG-249079FA66609CDS1_0007143-acetoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl benzoateVS-08728DB-053405
Database identifiers
- CAS
5953-63-9- PubChem CID
- 288166
- DTXSID
DTXSID00974939- ChEMBL
CHEMBL4794628
Properties
Computed structural properties
- XLogP
- 6.4
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 780
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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