(1R)-1-[(2S,4aS,4bR,8aR,10aS)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]ethane-1,2-diol
PubChem CID: 101281343
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CCC1CCCCC12 |
| Np Classifier Class | Erythroxylane diterpenoids |
| Deep Smiles | OC[C@@H][C@@]C)CC[C@][C@H]C6)CC[C@@][C@@H]6CCCC6=C))))))C)))))C)))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2C1CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 459.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R)-1-[(2S,4aS,4bR,8aR,10aS)-2,4a,8a-trimethyl-8-methylidene-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 | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O2 |
| Scaffold Graph Node Bond Level | C=C1CCCC2C1CCC1CCCCC12 |
| Inchi Key | UYGXPWFTEFJODO-RABCQHRBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | erythroxydiol y |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (1R)-1-[(2S,4aS,4bR,8aR,10aS)-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-2-yl]ethane-1,2-diol |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| 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/C20H34O2/c1-14-6-5-7-16-19(14,3)9-8-15-12-18(2,17(22)13-21)10-11-20(15,16)4/h15-17,21-22H,1,5-13H2,2-4H3/t15-,16-,17-,18-,19-,20-/m0/s1 |
| Smiles | C[C@@]1(CC[C@]2([C@H](C1)CC[C@@]3([C@@H]2CCCC3=C)C)C)[C@H](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