Neoabietic acid
| PubChem CID | 221118 |
| Molecular Formula | C20H30O2 |
| Structure |
|
| Synonyms |
NEOABIETIC ACID
471-77-2 NSC5007 8I5YI4CXJ7 Podocarp-8(14)-en-15-oic acid, 13-isopropylidene- NSC-5007 (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R,4aR,4bS,10aR)- Abieta-8(14),13(15)-dien-18-oic acid UNII-8I5YI4CXJ7 Neoabietinsaure CTCM 189 NSC 5007 BRN 2702391 4-09-00-02177 (Beilstein Handbook Reference) CTCM-189 SCHEMBL1439573 DTXSID8022038 CHEBI:29653 AKOS040758152 LMPR0104050004 HY-133592 CS-0128310 A0CB8BC1-35BC-4CD3-BB07-BCE6376B052C Q27110207 (1R,4aR,4bS,10aR)-7-isopropylidene-1,4a-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1R-(1alpha,4abeta,4balpha,10aalpha))- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, (1theta-(1alpha,4abeta,4balpha,10aalpha))- 1-Phenanthrenecarboxylic acid,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, [1R-(1.alpha.,4a.beta.,4b.alpha.,10a.alpha.)]- |
Computed Descriptors
| IUPAC Name | (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid |
| SMILES | CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C |
| Canonical SMILES | CC(=C1CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C |
| InChI | InChI=1S/C20H30O2/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/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 |
| InChIKey | KGMSWPSAVZAMKR-ONCXSQPRSA-N |
Computed Properties
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| Molecular Weight | 302.5 g/mol |
| XLogP3 | 5.1 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 302.225 |
| Monoisotopic Mass | 302.225 |
| Topological Polar Surface Area | 37.3 |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 552 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| 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 Neoabietic acid
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Dendroctonus ponderosae | CYP6BW1 | X | |
| Dendroctonus ponderosae | CYP6BW3 | X |