Basic information
- CAS
167172-84-1- Standard SMILES
CC12CCC(O)CC1CCC1C2C(=O)OC12CCC(c1ccoc(=O)c1)C2(C)C(=O)O- InChIKey
PIHCEVPSPPWILX-UHFFFAOYSA-N- Molecular formula
- C24H30O7
- Average molar mass
- 430.5 g/mol
- Monoisotopic mass
- 430.19915329
Overview
Marinoic acid has been reported in Rhinella marina with data available.
Names & identifiers
- Preferred name
- Marinoic acid
- IUPAC
- 7-hydroxy-1',9a-dimethyl-1-oxo-5'-(2-oxopyran-4-yl)spiro[4,5,5a,6,7,8,9,9b-octahydro-3aH-benzo[e][2]benzofuran-3,2'-cyclopentane]-1'-carboxylic acid
Names & synonyms
Marinoic acid167172-84-13beta-hydroxy-11,12-seco-5beta,14beta-bufa-20,22-dienolide-11,14-olide-12-oic acidRefChem:1558527-hydroxy-1',9a-dimethyl-1-oxo-5'-(2-oxopyran-4-yl)spiro[4,5,5a,6,7,8,9,9b-octahydro-3aH-benzo[e][2]benzofuran-3,2'-cyclopentane]-1'-carboxylic acidSCHEMBL29437840DTXSID809372897'-Hydroxy-2,9'a-dimethyl-1'-oxo-3-(2-oxo-2H-pyran-4-yl)decahydro-1'H-spiro[cyclopentane-1,3'-naphtho[1,2-c]furan]-2-carboxylic acidSpiro(cyclopentane-1,3'(1'H)-naphtho(1,2-c)furan)-2-carboxylic acid, decahydro-7'-hydroxy-2,9'a-dimethyl-1'-oxo-3-(2-oxo-2H-pyran-4-yl)-
Database identifiers
- CAS
167172-84-1- PubChem CID
- 178102
- DTXSID
DTXSID80937289
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 906
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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