Dehydroabietinol acetate
PubChem CID: 21680353
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| Compound Synonyms | dehydroabietinol acetate, CHEMBL1080193 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CC=O)OC[C@]C)CCC[C@][C@H]6CCcc6cccc6)CC)C))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H32O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC1CCCCC21 |
| Inchi Key | SNKPCSRNBVWIIG-FDFHNCONSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 18-acetoxyabieta-8,11,13-triene |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Dehydroabietinol acetate |
| Exact Mass | 328.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 328.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H32O2/c1-15(2)17-7-9-19-18(13-17)8-10-20-21(4,14-24-16(3)23)11-6-12-22(19,20)5/h7,9,13,15,20H,6,8,10-12,14H2,1-5H3/t20-,21-,22+/m0/s1 |
| Smiles | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)COC(=O)C)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 Abies Pinsapo (Plant) Rel Props:Reference:ISBN:9788172362089