Basic information
- CAS
111372-85-1- Standard SMILES
C[C@@H]1CCC2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@H](O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C- InChIKey
KALHZODBSBGPIA-DHAGMMETSA-N- Molecular formula
- C27H42O4
- Average molar mass
- 430.6 g/mol
- Monoisotopic mass
- 430.30830982
Names & identifiers
- Preferred name
- (22xi,25R)-6alpha-Hydroxy-5alpha-spirostan-3-one
- IUPAC
- (1R,2S,4S,5'R,7S,8R,9S,12S,13R,18S,19S)-19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
Names & synonyms
6-hydroxyspirostan-3-oneDTXSID70912126(22xi,25R)-6alpha-Hydroxy-5alpha-spirostan-3-one
Database identifiers
- CAS
111372-85-1- PubChem CID
- 183263
- DTXSID
DTXSID70912126
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 55.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 766
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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