17-Benzoate-3-N-butyrate d'oestradiol
Basic information
- CAS
63042-19-3- Standard SMILES
CCCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c3ccccc3)CC[C@@H]12- InChIKey
JQFFZHSMBIWVHC-ZRJUGLEFSA-N- Molecular formula
- C29H34O4
- Average molar mass
- 446.6 g/mol
- Monoisotopic mass
- 446.24570956
Names & identifiers
- Preferred name
- 17-Benzoate-3-N-butyrate d'oestradiol
- IUPAC
- [(8R,9S,13S,14S,17S)-3-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
Names & synonyms
17-Benzoate-3-N-butyrate d'oestradiolBRN 3178781ESTRADIOL, 17-BENZOATE-3-n-BUTYRATE17-Benzoate-3-N-butyrate d'oestradiol [French]3-09-00-00616 (Beilstein Handbook Reference)Estra-1,3,5(10)-triene-3,17-beta-diol, 17-benzoate-3-n-butyrate
Database identifiers
- CAS
63042-19-3- PubChem CID
- 102445153
- Nikkaji
- J79.375B
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 712
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Compound notes
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