CID 91895306
PubChem CID: 91895306
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| Compound Synonyms | Erythroxytriol P, 7121-99-5, 1-[(2R,4aR,4bS,8aR,10aR)-8a-hydroxy-2,4a,8,8-tetramethyl-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]ethane-1,2-diol, (5beta)-Rosane-5,15,16-triol, AKOS032962094, FS-8986, DA-48697, 1,2-Ethanediol, 1-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydro-8a-hydroxy-2,4a,8,8-tetramethyl-2-phenanthryl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Norpimarane and Norisopimarane diterpenoids, Pimarane and Isopimarane diterpenoids |
| Deep Smiles | OCC[C@]C)CC[C@@][C@@H]C6)CC[C@][C@H]6CCCC6C)C))))))O)))))C)))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[(2R,4aR,4bS,8aR,10aR)-8a-hydroxy-2,4a,8,8-tetramethyl-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]ethane-1,2-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H36O3 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1CCCCC12 |
| Inchi Key | OBDGLMHTEAXTDJ-MOTXFUKVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | erythroxytriol p |
| Esol Class | Moderately soluble |
| Functional Groups | CO |
| Compound Name | CID 91895306 |
| Exact Mass | 324.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 324.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H36O3/c1-17(2)8-5-6-15-19(4)11-10-18(3,16(22)13-21)12-14(19)7-9-20(15,17)23/h14-16,21-23H,5-13H2,1-4H3/t14-,15+,16?,18-,19-,20-/m1/s1 |
| Smiles | C[C@]1(CC[C@@]2([C@@H](C1)CC[C@]3([C@H]2CCCC3(C)C)O)C)C(CO)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Erythroxylum Monogynum (Plant) Rel Props:Reference:ISBN:9788185042053