Dehydroabietic acid
| PubChem CID | 94391 |
| Molecular Formula | C20H28O2 |
| Structure |
|
| Synonyms |
DEHYDROABIETIC ACID
1740-19-8 Dehydroabietate Abieta-8,11,13-trien-18-oic acid Abietic acid, dehydro- (-)-Dehydroabietic acid (+)-Dehydroabietic acid 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)- 13-Isopropylpodocarpa-8,11,13-trien-15-oic acid NSC 2952 CHEBI:29571 0S5XP6S3AU Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl- NSC2952 Isopropyl podocarpa-8,11,13-trien-15-oic acid NSC-2952 6980-63-8 abieta-8(14),9(11),12-trien-18-oic acid EINECS 217-102-8 UNII-0S5XP6S3AU BRN 2059290 MFCD09839012 Dehydroabietlc acid 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R-(1alpha,4abeta,10aalpha))- 4-09-00-02389 (Beilstein Handbook Reference) CHEMBL12850 SCHEMBL222078 DTXSID8022163 Abieta-8,13-trien-18-oic acid AMY22483 HY-N6869 (+)-Dehydroabietic acid, tech grade BDBM50143600 AKOS015917291 CS-W012130 LMPR0104050005 (1R-(1alpha,4Abeta,10aalpha))-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carboxylic acid 1ST40116 AC-34629 Dehydroabietic acid, >=95% (LC/MS-ELSD) NS00010328 S3226 13-Isopropylpodocarpa-8,13-trien-15-oic acid EN300-6730478 A881721 Podocarpa-8,13-trien-15-oic acid, 13-isopropyl- W-107855 Q27110153 5-Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl- (1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid (1R-(1ALPHA,4ABETA,10AALPHA))-1,2,3,4,4A,9,10,10A-OCTAHYDRO- 7-ISOPROPYL-1,4A-DIMETHYLPHENANTHREN-1-CARBOXYLIC ACID 1,2,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid 1,3,4,4a,9,10,10a-Octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid 1-PHENANTHRENECARBOXYLIC ACID, 1,2,3,4,4A,9,10,10A- OCTAHYDRO-1,4A-DIMETHYL-7-(1-METHYLETHYL)-, (1R,4AS,10AR)- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1,4a,10a)]- 1-Phenanthrenecarboxylic acid,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1.alpha.,4a.beta.,10a.alpha.)]- InChI=1/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s rel-(1R,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid rel-(1R,4aS,10aR)-7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylicacid |
Computed Descriptors
| IUPAC Name | (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| SMILES | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C |
| Canonical SMILES | CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C |
| InChI | InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1 |
| InChIKey | NFWKVWVWBFBAOV-MISYRCLQSA-N |
Computed Properties
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| Molecular Weight | 300.4 g/mol |
| XLogP3 | 5.6 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 300.209 |
| Monoisotopic Mass | 300.209 |
| Topological Polar Surface Area | 37.3 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 443 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
2 pairs of Verified P450 and Dehydroabietic acid
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Dendroctonus ponderosae | CYP6BW1 | X | |
| Dendroctonus ponderosae | CYP6BW3 | X |