(4aS,5S,6aR,6aR,8aR,12aS,14aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6a,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-5-ol
PubChem CID: 101768934
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Taraxerane triterpenoids |
| Deep Smiles | O[C@H]C[C@@]C)C=CC[C@@][C@H][C@H]6CC[C@@H]%10[C@@][C@@H]%14CC)C)CCC6)))))C))))))CCCC6))C)C))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,5S,6aR,6aR,8aR,12aS,14aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6a,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-5-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48O |
| Scaffold Graph Node Bond Level | C1=C2C(CCC3C2CCC2CCCCC23)C2CCCCC2C1 |
| Inchi Key | JODOMONSUPBWHC-POQDVTCNSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | euphorginol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (4aS,5S,6aR,6aR,8aR,12aS,14aR,14bR)-4,4,6a,8a,11,11,14b-heptamethyl-2,3,4a,5,6,6a,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picen-5-ol |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| 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/C29H48O/c1-25(2)15-16-27(5)14-11-20-19(21(27)17-25)9-10-23-28(6)13-8-12-26(3,4)24(28)22(30)18-29(20,23)7/h11,19,21-24,30H,8-10,12-18H2,1-7H3/t19-,21-,22-,23+,24-,27-,28+,29-/m0/s1 |
| Smiles | C[C@]12CCC(C[C@H]1[C@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5[C@H](C[C@]4(C3=CC2)C)O)(C)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:ISBN:9788185042138