Leucoxol
PubChem CID: 20056086
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| Compound Synonyms | Leucoxol, (1R,2S,3S,4R,8S,13S,14R)-3,7,7,13-tetramethyl-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-11-ene-4,14-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CC3CCCC(C3)C12 |
| Np Classifier Class | Pimarane and Isopimarane diterpenoids |
| Deep Smiles | O[C@@H]CCC[C@H][C@@]6C)[C@H][C@@H]OC[C@@H][C@@]C6)C=C8CC%12))))C))O))))))))C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CC3CCOC(C3)C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,3S,4R,8S,13S,14R)-3,7,7,13-tetramethyl-16-oxatetracyclo[11.3.1.02,11.03,8]heptadec-11-ene-4,14-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32O3 |
| Scaffold Graph Node Bond Level | C1=C2CCC3CCCCC3C2C2CC1CCO2 |
| Inchi Key | FVSKHJYYVSJPBD-SKSNXLECSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | leucoxol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO, COC |
| Compound Name | Leucoxol |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32O3/c1-18(2)8-7-15(21)20(4)14(18)6-5-12-9-19(3)10-13(17(12)20)23-11-16(19)22/h9,13-17,21-22H,5-8,10-11H2,1-4H3/t13-,14+,15-,16+,17-,19-,20-/m1/s1 |
| Smiles | C[C@]12C[C@H]([C@H]3C(=C1)CC[C@@H]4[C@@]3([C@@H](CCC4(C)C)O)C)OC[C@@H]2O |
| 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 Acacia Leucophloea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279