(1R,4R,9R,10S,12S)-5,5,9,13-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene
PubChem CID: 101277373
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC13CCC(CC1)CC23 |
| Np Classifier Class | Atisane diterpenoids |
| Deep Smiles | CC=C[C@]CC[C@H]6C[C@H]6[C@][C@H]CC%10))CC)C)CCC6)))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CCC(CC1)CC23 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,9R,10S,12S)-5,5,9,13-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C1=CC23CCC1CC2C1CCCCC1CC3 |
| Inchi Key | IHPFOQKQHPUQBG-YQXATGRUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (-)-isoatisirene, isoatisirene |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC |
| Compound Name | (1R,4R,9R,10S,12S)-5,5,9,13-tetramethyltetracyclo[10.2.2.01,10.04,9]hexadec-13-ene |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Gi Absorption | False |
| 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/C20H32/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h13,15-17H,5-12H2,1-4H3/t15-,16+,17-,19+,20+/m0/s1 |
| Smiles | CC1=C[C@]23CC[C@H]1C[C@H]2[C@@]4(CCCC([C@H]4CC3)(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 Erythroxylum Monogynum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279