(3S,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,9,11,12,13,14,14a-tetradecahydropicen-3-ol
PubChem CID: 14831162
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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 | Gammacerane triterpenoids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC=C[C@]6C)CCCC6)C)C)))))))))))))C)))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,9,11,12,13,14,14a-tetradecahydropicen-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 9.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3C4CCCCC4CCC3C2C1 |
| Inchi Key | YBYPZRUPFJPZSU-VTYFQIIBSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | chiratenol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (3S,4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,9,11,12,13,14,14a-tetradecahydropicen-3-ol |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| 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/C30H50O/c1-25(2)17-18-27(5)20(19-25)11-15-29(7)22(27)9-10-23-28(6)14-13-24(31)26(3,4)21(28)12-16-30(23,29)8/h11,21-24,31H,9-10,12-19H2,1-8H3/t21-,22+,23+,24-,27-,28-,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC=C5[C@@]4(CCC(C5)(C)C)C)C)C)(C)C)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 Swertia Chirayita (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042145