4-Hydroxyestradiol-3,4-dibenzoate
Basic information
- CAS
79795-26-9- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)c(OC(=O)c5ccccc5)c4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
QDVOPEJPVDIRMO-IZUDCGBRSA-N- Molecular formula
- C32H32O5
- Average molar mass
- 496.6 g/mol
- Monoisotopic mass
- 496.22497412
Names & identifiers
- Preferred name
- 4-Hydroxyestradiol-3,4-dibenzoate
- IUPAC
- [(8R,9S,13S,14S,17S)-4-benzoyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
- English name
- 4-hydroxyestradiol-3,4-dibenzoate
- Molecular weight
- 0
Names & synonyms
4-Hydroxyestradiol-3,4-dibenzoate4-Hedb79795-26-9Estra-1,3,5(10)-triene-3,4,17-triol, 3,4-dibenzoate, (17beta)-RefChem:99315[(8R,9S,13S,14S,17S)-4-benzoyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoateDTXSID00100074017-Hydroxyestra-1,3,5(10)-triene-3,4-diyl dibenzoate17-Hydroxy-17beta-estra-1,3,5(10)-triene-3,4-diyl dibenzoate
Database identifiers
- CAS
79795-26-9- PubChem CID
- 67096
- DTXSID
DTXSID001000740
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 72.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 829
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Compound notes
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