Basic information
- CAS
13587-83-2- Standard SMILES
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@]4(O)C[C@H](O)CC[C@]4(O)[C@H]3CC[C@]12C- InChIKey
SUAMYRDMWLPRLO-RIWGUVNYSA-N- Molecular formula
- C21H34O5
- Average molar mass
- 366.5 g/mol
- Monoisotopic mass
- 366.24062418
Names & identifiers
- Preferred name
- 3,5,10-Trihydroxyestran-17-yl propanoate
- IUPAC
- [(3R,5S,8S,9S,10S,13S,14S,17S)-3,5,10-trihydroxy-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] propanoate
Names & synonyms
13587-83-2NSC758023,5,10-trihydroxyestran-17-yl propanoateDTXSID00929166NSC-758023alpha,5,10-Trihydroxy-5beta-estran-17beta-yl propanoate
Database identifiers
- CAS
13587-83-2- PubChem CID
- 253201
- DTXSID
DTXSID00929166
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 579
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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