Basic information
- CAS
14007-50-2- Standard SMILES
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COC(=O)CCc3ccccc3)CCC12- InChIKey
WPQKMAWYKDSBAX-UHFFFAOYSA-N- Molecular formula
- C30H38O4
- Average molar mass
- 462.6 g/mol
- Monoisotopic mass
- 462.27700969
Names & identifiers
- Preferred name
- 3,20-Dioxopregn-4-en-21-yl 3-phenylpropanoate
- IUPAC
- [2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3-phenylpropanoate
Names & synonyms
3,20-dioxopregn-4-en-21-yl 3-phenylpropanoateDTXSID80930699AKOS024419603NS00010351
Database identifiers
- CAS
14007-50-2- PubChem CID
- 85671
- DTXSID
DTXSID80930699
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 852
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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