Tetradecahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carboxylic acid
PubChem CID: 95347
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| Compound Synonyms | 25800-63-9, Tetrahydroabietic acid, Abietan-18-oic acid, Tetradecahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carboxylic acid, 7-Isopropyl-1,4a-dimethyltetradecahydrophenanthrene-1-carboxylic acid, EINECS 247-270-8, Abietan-18-oic acid #, SCHEMBL12547269, DTXSID50948706, NSC2981, NSC 2981, NSC-2981, NS00048398, TETRADECAHYDRO-7-ISOPROPYL-1.BETA.,4A.BETA.-DIMETHYLPHENANTHRENE-1-CARBOXYLIC ACID |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CCCCCCCC6)CCCC6C)CCCC6C)C=O)O)))))))))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1CCCCC12 |
| Inchi Key | YPGLTKHJEQHKSS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | tetrahydroabietic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Tetradecahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carboxylic acid |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H34O2/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/h13-17H,5-12H2,1-4H3,(H,21,22) |
| Smiles | CC(C)C1CCC2C(C1)CCC3C2(CCCC3(C)C(=O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006