Basic information
- CAS
79787-03-4- Standard SMILES
C[C@]12CC[C@@H]3c4cc(OC(=O)c5ccccc5)c(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
NOVIXZLQPTUFMC-VAXYPKBCSA-N- Molecular formula
- C32H32O5
- Average molar mass
- 496.6 g/mol
- Monoisotopic mass
- 496.22497412
Names & identifiers
- Preferred name
- 2-Hydroxyestradiol-2,3-dibenzoate
- IUPAC
- [(8R,9S,13S,14S,17S)-2-benzoyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
- English name
- 2-hydroxyestradiol-2,3-dibenzoate
- Molecular weight
- 0
Names & synonyms
2-Hydroxyestradiol-2,3-dibenzoate2-Hedb79787-03-4Estra-1,3,5(10)-triene-2,3,17-triol, 2,3-dibenzoate, (17beta)-RefChem:87526[(8R,9S,13S,14S,17S)-2-benzoyloxy-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoateDTXSID50100073317-Hydroxyestra-1(10),2,4-triene-2,3-diyl dibenzoate17-Hydroxy-17beta-estra-1(10),2,4-triene-2,3-diyl dibenzoate
Database identifiers
- CAS
79787-03-4- PubChem CID
- 67095
- DTXSID
DTXSID501000733
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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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