(1S,2R,4aS,6aR,6aS,8aR,12aR,14aS,14bS)-1,2,6a,9,9,12a,14a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,8,8a,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 102239714
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Bauerane triterpenoids |
| Deep Smiles | C[C@@H]CC[C@][C@@H][C@H]6C))[C@]C)CC[C@H]C=CC[C@@H][C@]6C)CCC=O)C6C)C)))))))))[C@]6CC%10))C))))))))C=O)O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aS,8aR,12aR,14aS,14bS)-1,2,6a,9,9,12a,14a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,8,8a,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CC=C3C2CCC2C3CCC3CCCCC32)C1 |
| Inchi Key | SMBREQQMZYSMJF-FXJHRXGMSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | terebenthifolic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(C)=O, CC=C(C)C |
| Compound Name | (1S,2R,4aS,6aR,6aS,8aR,12aR,14aS,14bS)-1,2,6a,9,9,12a,14a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,8,8a,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)21-8-9-22-26(3,4)23(31)12-13-27(22,5)20(21)11-14-29(28,7)24(30)19(18)2/h8,18-20,22,24H,9-17H2,1-7H3,(H,32,33)/t18-,19+,20+,22+,24+,27-,28-,29+,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C4=CC[C@@H]5[C@@]([C@H]4CC[C@]3([C@@H]2[C@H]1C)C)(CCC(=O)C5(C)C)C)C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Schinus Terebinthifolia (Plant) Rel Props:Reference:ISBN:9788185042084