Deoxyparguerol B704730K755
Basic information
- CAS
83115-44-0- Standard SMILES
CC(=O)OC1CC2(C)C3=CCC(C)(C(Br)CO)CC3C(O)CC2C2(C)CC12- InChIKey
UVYAPBDOYMZESV-UHFFFAOYSA-N- Molecular formula
- C22H33BrO4
- Average molar mass
- 441.4 g/mol
- Monoisotopic mass
- 440.15622
Names & identifiers
- Preferred name
- Deoxyparguerol B704730K755
- IUPAC
- [5-(1-bromo-2-hydroxyethyl)-3-hydroxy-1a,5,7b-trimethyl-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate
Names & synonyms
NSC-341588DTXSID001003118NSC341588DEOXYPARGUEROL B704730K75515-Bromo-7,16-dihydroxy-3,18-cyclopimar-9(11)-en-2-yl acetate15-Bromo-7,16-dihydroxy-3,19-cyclopimar-9(11)-en-2-yl acetate
Database identifiers
- CAS
83115-44-0- PubChem CID
- 434036
- DTXSID
DTXSID001003118
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 677
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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