[(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate
PubChem CID: 14733494
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CC1CCC(CCCCCCC2CCCCC2)CC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CCCO[C@@H]OC[C@H][C@@H][C@H]6O))O))OC=O)/C=C/CCcccccc6))CC)C)))))))))/C))))))))))CCCC=CCCCC6))CO)C)C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCCCC1CCCCC1)OC1CCC(OCCCCCC2CCCCC2)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H54O7 |
| Scaffold Graph Node Bond Level | O=C(C=CCCc1ccccc1)OC1CCC(OCCCCCC2=CCCCC2)OC1 |
| Inchi Key | JTPNAVNBDHZIJG-FAFJIGCWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | conyaegyptin |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | [(3R,4R,5R,6R)-4,5-dihydroxy-6-[5-[4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]-2-methylpentoxy]oxan-3-yl] (E)-2-methyl-5-(4-propan-2-ylphenyl)pent-2-enoate |
| Exact Mass | 586.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 586.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H54O7/c1-23(2)28-17-13-26(14-18-28)12-8-10-25(4)33(38)42-30-22-41-34(32(37)31(30)36)40-21-24(3)9-7-11-27-15-19-29(20-16-27)35(5,6)39/h10,13-15,17-18,23-24,29-32,34,36-37,39H,7-9,11-12,16,19-22H2,1-6H3/b25-10+/t24?,29?,30-,31+,32-,34-/m1/s1 |
| Smiles | CC(C)C1=CC=C(C=C1)CC/C=C(\C)/C(=O)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OCC(C)CCCC3=CCC(CC3)C(C)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Aegyptiacus (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145