8 alpha-13-Oxy-14-en-epilabdane
PubChem CID: 91749650
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| Compound Synonyms | FLVAXXPTIPADIG-DBBPMMMXSA-N, 8 .alpha.-13-oxy-14-en-epilabdane |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=C[C@@]CCC[C@H]C)CCC[C@]6C)CCCC6C)C)))))))))))))O)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R)-5-[(2R,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H36O |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Inchi Key | FLVAXXPTIPADIG-DBBPMMMXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 8α, 13-oxy-14-en-epilabdane, 8α-13-oxo-14-en-epi-labdane |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CO |
| Compound Name | 8 alpha-13-Oxy-14-en-epilabdane |
| Exact Mass | 292.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.277 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 292.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H36O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,15-17,21H,1,8-14H2,2-6H3/t15-,16?,17?,19+,20-/m1/s1 |
| Smiles | C[C@@H]1CCC2[C@@](C1CC[C@](C)(C=C)O)(CCCC2(C)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 Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128