Petuniasterone A
Basic information
- CAS
114175-99-4- Standard SMILES
CSC(=O)CC12OC([C@H](C)[C@H]3CCC4C5C(CC[C@@]43C)[C@@]3(C)C=CC(=O)C=C3C[C@H]5O)CC(C)(O1)C(C)(C)O2- InChIKey
GOWJWMZOBOZFNW-PFJJNEJOSA-N- Molecular formula
- C32H46O6S
- Average molar mass
- 558.8 g/mol
- Monoisotopic mass
- 558.30151036
Overview
from petunia hybrido VILM; structure given in first source
Names & identifiers
- Preferred name
- Petuniasterone A
- IUPAC
- S-methyl 2-[3-[(1R)-1-[(7R,10R,13R,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5,6,6-trimethyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl]ethanethioate
Names & synonyms
Petuniasterone A2,7,8-Trioxabicyclo(3.2.1)octane-1-ethanethioic acid, 3-((7alpha,20S)-7-hydroxy-3-oxopregna-1,4-dien-20-yl)-5,6,6-trimethyl-, S-methyl ester, (1S-exo)-RefChem:928908114175-99-4
Database identifiers
- CAS
114175-99-4- PubChem CID
- 195064
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,130
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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