(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,6,7,8,10,11,12,12a,14,14a-tetradecahydropicen-3-ol
PubChem CID: 102285188
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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 | Oleanane triterpenoids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@][C@@H]6CCCC6C)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,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,6,7,8,10,11,12,12a,14,14a-tetradecahydropicen-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 9.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | MFPHRBDWUYSONT-MWYQNLNLSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | kairatenol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | (3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,8a,9,9,14b-octamethyl-1,2,3,4a,5,6,7,8,10,11,12,12a,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)15-9-10-20-21-11-12-23-27(5)16-14-24(31)26(3,4)22(27)13-17-30(23,8)29(21,7)19-18-28(20,25)6/h11,20,22-24,31H,9-10,12-19H2,1-8H3/t20-,22+,23-,24+,27+,28+,29-,30-/m1/s1 |
| Smiles | C[C@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@H]1CCCC2(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 Swertia Chirayita (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042145