Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octamethyl-, anti,anti,anti-
PubChem CID: 534943
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| Compound Synonyms | HXRPCADGDWCZRX-UHFFFAOYSA-N, Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octamethyl-, anti,anti,anti- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1C2C1C1CC1C1CC1C1CC21 |
| Np Classifier Class | Aromadendrane sesquiterpenoids, Carane monoterpenoids |
| Deep Smiles | CCC)CC3CCC3C)C))CCCC8C3C)C))))C3C)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Polycyclic hydrocarbons |
| Scaffold Graph Node Level | C1C2C1C1CC1C1CC1C1CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3,6,6,9,9,12,12-octamethylpentacyclo[9.1.0.02,4.05,7.08,10]dodecane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C1C2C1C1CC1C1CC1C1CC21 |
| Inchi Key | HXRPCADGDWCZRX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | anti,anti,anti-3,3,6,6,9,9,12,12-octamethyl-pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)] dodecane |
| Esol Class | Moderately soluble |
| Compound Name | Pentacyclo[9.1.0.0(2,4).0(5,7).0(8,10)]dodecane, 3,3,6,6,9,9,12,12-octamethyl-, anti,anti,anti- |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32/c1-17(2)9-10(17)12-14(19(12,5)6)16-15(20(16,7)8)13-11(9)18(13,3)4/h9-16H,1-8H3 |
| Smiles | CC1(C2C1C3C(C3(C)C)C4C(C4(C)C)C5C2C5(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.5935/0103-5053.20130263