(5alpha,22E)-Stigmast-22-ene-3,6-dione
Basic information
- CAS
88661-99-8- Standard SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C- InChIKey
FJQGCLCMDPGZHC-YREUODSCSA-N- Molecular formula
- C29H46O2
- Average molar mass
- 426.7 g/mol
- Monoisotopic mass
- 426.34978071
Overview
(5alpha,22E)-Stigmast-22-ene-3,6-dione has been reported in Conium maculatum and Phoenix dactylifera with data available.
Names & identifiers
- Preferred name
- (5alpha,22E)-Stigmast-22-ene-3,6-dione
- IUPAC
- (5S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
Names & synonyms
88661-99-8(5S,8S,9S,10R,13R,14S,17R)-17-((E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-3,6-dione(5S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dioneRefChem:69607(5alpha,22E)-Stigmast-22-ene-3,6-dioneDTXSID201297220(22E)-5alpha-Stigmast-22-ene-3,6-dione(5I+/-,22E)-Stigmast-22-ene-3,6-dione
Database identifiers
- CAS
88661-99-8- PubChem CID
- 163195002
- DTXSID
DTXSID201297220
Properties
Computed structural properties
- XLogP
- 7.3
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 735
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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