(1S,4S,4aR,6aS,6aS,6bR,8aR,12aR,14aR,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-1-ol
PubChem CID: 21636452
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| Compound Synonyms | SCHEMBL4185513 |
|---|---|
| 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 | Friedelane triterpenoids |
| Deep Smiles | O[C@H]CC[C@@H][C@@][C@@H]6[C@]C)CC[C@@][C@][C@H]6CC%10)))C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C))))))C))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4S,4aR,6aS,6aS,6bR,8aR,12aR,14aR,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Inchi Key | IGDXQFIAOCIECM-YBTMEFRXSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | euphorcinol |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | (1S,4S,4aR,6aS,6aS,6bR,8aR,12aR,14aR,14bR)-4,4a,6a,6b,8a,11,11,14a-octamethyl-1,2,3,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-hexadecahydropicen-1-ol |
| Exact Mass | 428.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 428.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H52O/c1-20-9-10-21(31)24-27(20,5)12-11-22-28(24,6)16-18-30(8)23-19-25(2,3)13-14-26(23,4)15-17-29(22,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,26+,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(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 Euphorbia Tirucalli (Plant) Rel Props:Reference:ISBN:9788185042145