(4S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,6a,6a,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID: 101596840
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| Ghose Rule | False |
|---|---|
| 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)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Taraxerane triterpenoids |
| Deep Smiles | OC=O)[C@@]C)CCC[C@][C@H]6CC[C@@][C@@H]6CC[C@@]C6=CC[C@@][C@H]6CCCC6))C)C))))C)))))C)))))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,6a,6a,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicene-4-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O2 |
| Scaffold Graph Node Bond Level | C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 |
| Inchi Key | YLGLWGMWMFYWEM-KEGDBEESSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | taraxerin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC=C(C)C |
| Compound Name | (4S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,6a,6a,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicene-4-carboxylic acid |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O2/c1-25(2)17-18-26(3)14-9-20-28(5)15-11-22-27(4,12-8-13-30(22,7)24(31)32)21(28)10-16-29(20,6)23(26)19-25/h9,21-23H,8,10-19H2,1-7H3,(H,31,32)/t21-,22-,23-,26+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CCC[C@]([C@@H]5CC[C@]4(C3=CC2)C)(C)C(=O)O)C)C)(C)C |
| 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 Euphorbia Tirucalli (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279