(4aR)-6-[[(4aS,9S,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl]peroxy]-10-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
Basic information
- Standard SMILES
CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]2OOc1cc2c(cc1C(C)C)C(=O)C(O)=C1C(C)(C)CCC[C@@]12C- InChIKey
YWBKKENLEYFYSE-FONAMCPPSA-N- Molecular formula
- C40H54O5
- Average molar mass
- 614.9 g/mol
- Monoisotopic mass
- 614.39712483
Overview
Obtusanol B has been reported in Chamaecyparis obtusa with data available.
Names & identifiers
- Preferred name
- (4aR)-6-[[(4aS,9S,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl]peroxy]-10-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
- IUPAC
- (4aR)-6-[[(4aS,9S,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl]peroxy]-10-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
Database identifiers
- Nikkaji
- J1.818.624A
Properties
Computed structural properties
- XLogP
- 11.5
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,170
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Related reactions
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Compound notes
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