1,2,3,4,4a,9,10,10a-Octahydro-6-methoxy-1,4a-dimethyl-1-phenanthrenecarboxylic acid (1S-(1alpha,4aalpha,10abeta))-
Basic information
- CAS
10037-26-0- Standard SMILES
COc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)O)[C@H]1CC2- InChIKey
WEGOBZDECLEAOK-JQHSSLGASA-N- Molecular formula
- C18H24O3
- Average molar mass
- 288.4 g/mol
- Monoisotopic mass
- 288.17254462
Names & identifiers
- Preferred name
- 1,2,3,4,4a,9,10,10a-Octahydro-6-methoxy-1,4a-dimethyl-1-phenanthrenecarboxylic acid (1S-(1alpha,4aalpha,10abeta))-
- IUPAC
- (1S,4aS,10aS)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
- English name
- 1-Phenanthrenecarboxylicacid, 1,2,3,4,4a,9,10,10a-octahydro-6-methoxy-1,4a-dimethyl-, (1S,4aS,10aR)-
- Molecular formula
- C18H24O3
- Molecular weight
- 288.38
Names & synonyms
NSC 1157161,2,3,4,4a,9,10,10a-Octahydro-6-methoxy-1,4a-dimethyl-1-phenanthrenecarboxylic acid (1S-(1alpha,4aalpha,10abeta))-1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-6-methoxy-1,4a-dimethyl-, (1S-(1alpha,4aalpha,10abeta))-o-Methylpodocarpic1-Phenanthrenecarboxylicacid, 1,2,3,4,4a,9,10,10a-octahydro-6-methoxy-1,4a-dimethyl-, (1S,4aS,10aR)-
Database identifiers
- CAS
10037-26-0- PubChem CID
- 97322
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 421
Physicochemical properties
- Melting point
- 158 °C · 158 °C
- Boiling point
- 431.823 · 431.823±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.119 · 1.119±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.657 · 4.657±0.40(predicted)
Chemistry & industry
Applications
Useso-Methylpodocarpic Acid can be useful in the design, synthesis and characterization of podocarpate derivatives as openers of BK channels.
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Compound notes
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