(1R)-1-[(1S,4S,6R,8R,9S,10S,14S)-8-hydroxy-6,9,14-trimethyl-6-tetracyclo[8.5.0.01,14.04,9]pentadecanyl]ethane-1,2-diol
PubChem CID: 101289751
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| 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)CCC13CC1CCCC23 |
| Np Classifier Class | Devadarane diterpenoids |
| Deep Smiles | OC[C@@H][C@@]C)C[C@@H]O)[C@][C@H]C6)CC[C@][C@@H]6CCC[C@]6C7)C))))))))))C)))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC13CC1CCCC23 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R)-1-[(1S,4S,6R,8R,9S,10S,14S)-8-hydroxy-6,9,14-trimethyl-6-tetracyclo[8.5.0.01,14.04,9]pentadecanyl]ethane-1,2-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H34O3 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC13CC1CCCC23 |
| Inchi Key | KSGODDBWDIGUDD-CGPUTVHZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | erythroxytriol q |
| Esol Class | Moderately soluble |
| Functional Groups | CO |
| Compound Name | (1R)-1-[(1S,4S,6R,8R,9S,10S,14S)-8-hydroxy-6,9,14-trimethyl-6-tetracyclo[8.5.0.01,14.04,9]pentadecanyl]ethane-1,2-diol |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Gi Absorption | True |
| 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/C20H34O3/c1-17(16(23)11-21)9-13-6-8-20-12-18(20,2)7-4-5-14(20)19(13,3)15(22)10-17/h13-16,21-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-/m0/s1 |
| Smiles | C[C@@]12CCC[C@H]3[C@@]1(C2)CC[C@@H]4[C@@]3([C@@H](C[C@](C4)(C)[C@H](CO)O)O)C |
| 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