Methyl 7-Oxodehydroabietate

Substructure search Find similar structures

Basic information

CAS: 17751-36-9
Standard SMILES: COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3C(=O)C[C@@H]12
InChIKey: URPBIQPJABGDJD-HMXCVIKNSA-N
Molecular formula: C21H28O3
Average molar mass: 328.4 g/mol
Monoisotopic mass: 328.20384475

Names & identifiers

Preferred name: Methyl 7-Oxodehydroabietate
IUPAC: methyl (1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

Names & synonyms

methyl 7-oxodehydroabietate17751-36-9UNII-U6MXZ2H3UYU6MXZ2H3UYNSC 2966NSC-2966(1R,4AS,10aR)-7-Isopropyl-1,4a-dimethyl-9-oxo-1,2,3,4,4a,9,10,10a-octahydro-phenanthrene-1-carboxylic acid methyl estermethyl (1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylateMETHYL(1R,4AS,10AR)-1,4A-DIMETHYL-9-OXO-7-PROPAN-2-YL-3,4,10,10A-TETRAHYDRO-2H-PHENANTHRENE-1-CARBOXYLATERefChem:157737Methyl 7-oxoabieta-8,11,13-trien-18-oateNSC2966

Show more names

Methylabieta-8,11,13-trien-7-on-19-oatemethyl (1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate7-OxomethyldehydroabietateCHEMBL451732DTXSID40938939FM66046Q272907561,3,4,4A,9,10,10A-OCTAHYDRO-7-ISOPROPYL-1.BETA.,4A.BETA.-DIMETHYL-9-OXOPHENANTHRENE-1-CARBOXYLIC ACID, METHYL ESTER

Database identifiers

CAS: 17751-36-9
PubChem CID: 220347
DTXSID: DTXSID40938939
ChEMBL: CHEMBL451732
UNII: U6MXZ2H3UY
Nikkaji: J587.935C

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 24
Formal charge: 0
Complexity: 525

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…