Basic information
- CAS
28572-75-0- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)CCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
VGRUNRLBMHTJER-RYIFMDQWSA-N- Molecular formula
- C27H32O3
- Average molar mass
- 404.5 g/mol
- Monoisotopic mass
- 404.23514488
Names & identifiers
- Preferred name
- Estradiol, hydrocinnamate
- IUPAC
- [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 3-phenylpropanoate
Names & synonyms
28572-75-0Estradiol, hydrocinnamateEstradiol, monohydrocinnamateSCHEMBL2313094DTXSID10951251Hydrocinnamic acid, monoester with estradiol17-Hydroxyestra-1(10),2,4-trien-3-yl 3-phenylpropanoate17beta-Hydroxyestra-1(10),2,4-trien-3-yl 3-phenylpropanoate
Database identifiers
- CAS
28572-75-0- PubChem CID
- 185643
- DTXSID
DTXSID10951251
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 611
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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