(4aS,7S,8aS,10aS)-1,1,4a,7-Tetramethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydrophenanthrene
PubChem CID: 14239488
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| Compound Synonyms | Isopimara-9(11),15-diene, NIRMOOCHGJGPKG-UHFFFAOYSA-N, (4aS,7S,8aS,10aS)-1,1,4a,7-Tetramethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydrophenanthrene, Phenanthrene, 7-ethenyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-1,1,4a,7-tetramethyl-, (4aS,7S,8aS,10aS)-, Phenanthrene, 7-ethenyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-1,1,4a,7-trimethyl-, [4aS-(4a.alpha.,7.beta.,8a.alpha.,10a.beta.)]- |
|---|---|
| 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)CCC1CCCCC12 |
| Np Classifier Class | Pimarane and Isopimarane diterpenoids |
| Deep Smiles | C=CCC)CC=CCC6)CCCC6C)CCCC6C)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethenyl-2,4b,8,8-tetramethyl-3,5,6,7,8a,9,10,10a-octahydro-1H-phenanthrene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C1=C2C(CCC1)CCC1CCCCC21 |
| Inchi Key | NIRMOOCHGJGPKG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isopimar-9 (11),15-diene, isopimar-9(11),15-diene, isopimar-9(11)-15-diene, isopimara-9(11),15-diene |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC=C(C)C |
| Compound Name | (4aS,7S,8aS,10aS)-1,1,4a,7-Tetramethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydrophenanthrene |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3 |
| Smiles | CC1(CCCC2(C1CCC3C2=CCC(C3)(C)C=C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1045993 - 2. Outgoing r'ship
FOUND_INto/from Cupressus Lusitanica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554249 - 3. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699504 - 4. Outgoing r'ship
FOUND_INto/from Juniperus Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699942 - 5. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700111