Basic information
- CAS
84749-92-8- Standard SMILES
CC(=O)O[C@@H]1C[C@]2(C)CC[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CCC(=O)[C@@H]5C)[C@]4(C)CC[C@@]3(C)[C@@H]2CC1(C)C- InChIKey
UTOJOQUKXYZEDT-QDNMNTGMSA-N- Molecular formula
- C32H52O3
- Average molar mass
- 484.8 g/mol
- Monoisotopic mass
- 484.39164552
Overview
from Populus yunnanensis; used as folk remedy for the treatment of urinary tract infections & calculus ; structure given in first source
Names & identifiers
- Preferred name
- 21-Acetoxyfriedelan-3-one
- IUPAC
- [(3R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,2,4a,6a,6a,8a,9,14a-octamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl] acetate
- English name
- 21-acetoxyfriedelan-3-one
- Molecular formula
- C32H52O3
- Molecular weight
- 484.75348
Names & synonyms
21-Acetoxyfriedelan-3-one84749-92-8RefChem:8962121 alpha-acetoxyfriedelan-3-one21alpha-Acetoxyfriedelan-3-one[(3R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,2,4a,6a,6a,8a,9,14a-octamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl] acetateDTXSID5010050522,2,4a,6a,8a,9,12b,14a-Octamethyl-10-oxodocosahydropicen-3-yl acetate(3R,4aS,6aR,6bS,8aS,9R,12aS,12bS,14aS,14bR)-2,2,4a,6a,8a,9,12b,14a-Octamethyl-10-oxodocosahydropicen-3-yl acetate
Database identifiers
- CAS
84749-92-8- PubChem CID
- 196290
- DTXSID
DTXSID501005052- Nikkaji
- J922.498J
Properties
Computed structural properties
- XLogP
- 8.8
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 922
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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