Calarane
PubChem CID: 6427543
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| Compound Synonyms | Calarane, MKGHZTWCWRGKCY-JBMNRGHBSA-N |
|---|---|
| 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 | C1CCC2C(C1)CCC1CC12 |
| Np Classifier Class | Aristolane sesquiterpenoids |
| Deep Smiles | C[C@@H]CCCC[C@@]6C)[C@H][C@H]C3C)C))CC6 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1aR,7R,7aS,7bS)-1,1,7,7a-tetramethyl-2,3,3a,4,5,6,7,7b-octahydro-1aH-cyclopropa[a]naphthalene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1CC12 |
| Inchi Key | MKGHZTWCWRGKCY-JBMNRGHBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | calarane |
| Esol Class | Moderately soluble |
| Compound Name | Calarane |
| Exact Mass | 206.203 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.203 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 206.37 |
| 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/C15H26/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h10-13H,5-9H2,1-4H3/t10-,11?,12-,13+,15+/m1/s1 |
| Smiles | C[C@@H]1CCCC2[C@]1([C@H]3[C@H](C3(C)C)CC2)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536