petuniasterone-C22-O-acetate
Basic information
- CAS
114176-06-6- Standard SMILES
CC(=O)OC(C[C@@]1(C)OC1(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C- InChIKey
FOOICJVUXQJOTQ-PMSAPWGOSA-N- Molecular formula
- C30H44O5
- Average molar mass
- 484.7 g/mol
- Monoisotopic mass
- 484.3188745
Overview
from petunia hybrido VILM; structure given in first source
Names & identifiers
- Preferred name
- petuniasterone-C22-O-acetate
- IUPAC
- [(3S)-3-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2R)-2,3,3-trimethyloxiran-2-yl]butan-2-yl] acetate
- English name
- petuniasterone-C22-O-acetate
- Molecular formula
- C30H44O5
- Molecular weight
- 484.67
Names & synonyms
Pet-C22-acetatePetuniasterone-C22-O-acetate114176-06-6Ergosta-1,4-dien-3-one, 22-(acetyloxy)-24,25-epoxy-7-hydroxy-, (7alpha,22R)-RefChem:172166DTXSID909212957-Hydroxy-3-oxo-24,25-epoxyergosta-1,4-dien-22-yl acetate7alpha-Hydroxy-3-oxo-24,25-epoxyergosta-1,4-dien-22-yl acetateErgosta-1,4-dien-3-one, 22-(acetyloxy)-24,25-epoxy-7-hydroxy-, (7α,22R)- (9CI)
Database identifiers
- CAS
114176-06-6- PubChem CID
- 195065
- DTXSID
DTXSID90921295
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 76.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 979
Physicochemical properties
- Boiling point
- 579.5 · 579.5±50.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 14.39 · 14.39±0.70(Predicted)
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Related reactions
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Compound notes
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