1alpha,3beta-dihydroxy-20(S)-{2(R)-hydroxy-3-methylbutyloxy}pregna-5,7,16-triene
Basic information
- Standard SMILES
CC(C)[C@@H](O)CO[C@@H](C)C1=CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C- InChIKey
JSUBQZOOBPPVTD-YTZCVETDSA-N- Molecular formula
- C26H40O4
- Average molar mass
- 416.6 g/mol
Names & identifiers
- Preferred name
- 1alpha,3beta-dihydroxy-20(S)-{2(R)-hydroxy-3-methylbutyloxy}pregna-5,7,16-triene
- IUPAC
- (1S,3R,9S,10R,13S,14S)-17-[(1S)-1-[(2R)-2-hydroxy-3-methylbutoxy]ethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
Names & synonyms
SCHEMBL7163076JSUBQZOOBPPVTD-YTZCVETDSA-N1alpha,3beta-dihydroxy-20(S)-{2(R)-hydroxy-3-methylbutyloxy}pregna-5,7,16-triene
Database identifiers
- PubChem CID
- 22959797
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 69.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 765
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Related reactions
3 records
Compound notes
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