Stigmasta-1,4-dien-3-one
Basic information
- CAS
64700-25-0- Standard SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C- InChIKey
JGPRZIQBLSTSOH-XJZKHKOHSA-N- Molecular formula
- C29H46O
- Average molar mass
- 410.7 g/mol
- Monoisotopic mass
- 410.35486609
Overview
Stigmasta-1,4-diene-3-one has been reported in Saussurea hieracioides and Saussurea superba with data available.
Names & identifiers
- Preferred name
- Stigmasta-1,4-dien-3-one
- IUPAC
- (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Names & synonyms
Stigmasta-1,4-dien-3-one64700-25-0RefChem:382039stigmast-1,4-dien-3-oneSCHEMBL9943396DTXSID601318852FS-7308
Database identifiers
- CAS
64700-25-0- PubChem CID
- 53954331
- DTXSID
DTXSID601318852- Nikkaji
- J3.594.660H
Properties
Computed structural properties
- XLogP
- 9.5
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 714
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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