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Basic information
- Standard SMILES
COC(=O)O[C@@H]1C=C2C[C@@H](O)[C@@H]3O[C@@H]3[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(C)C4OCC(C)(C)CO4)CC[C@H]3[C@H]12- InChIKey
PBCPSHPGVDDAFN-SYVJINQSSA-N- Molecular formula
- C29H44O7
- Average molar mass
- 504.7 g/mol
Names & identifiers
- Preferred name
- 20-(5,5-Dimethyl-1,3-dioxan-2-yl)-1alpha,2alpha-epoxy-7alpha-methoxycarbonyloxypregn-5-en-3beta-ol
- IUPAC
- [(1S,2R,3R,5S,6R,10S,11S,12S,15R,16S)-15-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-6-hydroxy-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-8-en-10-yl] methyl carbonate
Names & synonyms
SCHEMBL9441122PBCPSHPGVDDAFN-SYVJINQSSA-N20-(5,5-dimethyl-1,3-dioxan-2-yl)-1alpha, 2alpha-epoxy-7alpha-methoxycarbonyloxypregn-5-en-3beta-ol20-(5,5-dimethyl-1,3-dioxan-2-yl)-1alpha,2alpha--epoxy-7alpha-methoxycarbonyloxypregn-5-en-3beta-ol20-(5,5-dimethyl-1,3-dioxan-2-yl)-1alpha,2alpha-epoxy-7alpha-methoxycarbonyloxypregn-5-en-3beta-ol
Database identifiers
- PubChem CID
- 86745809
Properties
Computed structural propertiesFilling in
- XLogP
- 5.3
- Topological polar surface area
- 86.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 921
Related reactions
4 records
Compound notes
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