(2S,3aS,7R,9aS,9bS)-7-ethenyl-3,3,7,9b-tetramethyl-1,2,3a,4,5,8,9,9a-octahydrocyclopenta[a]naphthalene-2-carboxylic acid
PubChem CID: 102090473
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCC12 |
| Np Classifier Class | Pimarane and Isopimarane diterpenoids |
| Deep Smiles | C=C[C@@]C)CC[C@H]C=C6)CC[C@@H][C@]6C)C[C@@H]C5C)C))C=O)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3aS,7R,9aS,9bS)-7-ethenyl-3,3,7,9b-tetramethyl-1,2,3a,4,5,8,9,9a-octahydrocyclopenta[a]naphthalene-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O2 |
| Scaffold Graph Node Bond Level | C1=C2CCC3CCCC3C2CCC1 |
| Inchi Key | JATONPRVKINGTP-STNJDDFNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | candicopimaric acid |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(=O)O, CC(C)=CC |
| Compound Name | (2S,3aS,7R,9aS,9bS)-7-ethenyl-3,3,7,9b-tetramethyl-1,2,3a,4,5,8,9,9a-octahydrocyclopenta[a]naphthalene-2-carboxylic acid |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| 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/C20H30O2/c1-6-19(4)10-9-14-13(11-19)7-8-16-18(2,3)15(17(21)22)12-20(14,16)5/h6,11,14-16H,1,7-10,12H2,2-5H3,(H,21,22)/t14-,15+,16-,19-,20+/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(C[C@@H](C3(C)C)C(=O)O)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 Heracleum Candicans (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Heracleum Lanatum (Plant) Rel Props:Reference:ISBN:9788172360481