Basic information
- CAS
83115-44-0- Standard SMILES
CC(=O)O[C@@H]1C[C@@]2(C)C3=CC[C@](C)([C@@H](Br)CO)C[C@H]3[C@H](O)C[C@@H]2[C@@]2(C)C[C@@H]12- InChIKey
UVYAPBDOYMZESV-UCUHEJSZSA-N- Molecular formula
- C22H33BrO4
- Average molar mass
- 441.4 g/mol
- Monoisotopic mass
- 440.15622
Overview
Deoxyparguerol has been reported in Jania rubens, Laurencia dendroidea, and Laurencia obtusa with data available.
Names & identifiers
- Preferred name
- Uet2D5J4U2
- IUPAC
- [(1aR,1bR,3R,3aR,5S,7bR,9R,9aR)-5-[(1R)-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 341588NSC-341588UET2D5J4U21H-Cyclopropa[a]phenanthrene-3,9-diol, 5-(1-bromo-2-hydroxyethyl)-1a,1b,2,3,3a,4,5,6,7b,8,9,9a-dodecahydro-1a,5,7b-trimethyl-, 9-acetate1H-Cyclopropa[a]phenanthrene-3,9-diol, 5-[(1R)-1-bromo-2-hydroxyethyl]-1a,1b,2,3,3a,4,5,6,7b,8,9,9a-dodecahydro-1a,5,7b-trimethyl-, 9-acetate, (1aR,1bR,3R,3aR,5S,7bR,9R,9aR)-
Database identifiers
- CAS
83115-44-0- PubChem CID
- 73628
- UNII
- UET2D5J4U2
- Nikkaji
- J356.232H
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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