[14-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate
PubChem CID: 101425842
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CC3CC4C(CC5CCCC6CCC4C65)C3C2)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)CCCC)COCC5=CC)CC5)C=CC=O)OC5O)))))))))))CCC6C)COC=O)C=CC)C)))))CCC6C)CO9)))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC(C2CC3OC4C(CC5CCCC6COC4C65)C3C2)CO1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [14-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H42O10 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2C=C3C(C2)OC2C3CC3CCCC4COC2C43)CO1 |
| Inchi Key | LWHAGFHXOKLHEU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | azadirolide, iso, isoazadirolide |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C, CC1=CC(=O)OC1O, CO, COC, COC(=O)C=C(C)C, COC(C)=O |
| Compound Name | [14-hydroxy-6-(2-hydroxy-5-oxo-2H-furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 3-methylbut-2-enoate |
| Exact Mass | 586.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 586.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H42O10/c1-14(2)8-23(35)41-21-12-20(33)30(4)13-39-26-27(30)31(21,5)19(11-22(34)38-7)32(6)25-15(3)16(9-18(25)40-28(26)32)17-10-24(36)42-29(17)37/h8,10,16,18-21,26-29,33,37H,9,11-13H2,1-7H3 |
| Smiles | CC1=C2C(CC1C3=CC(=O)OC3O)OC4C2(C(C5(C(CC(C6(C5C4OC6)C)O)OC(=O)C=C(C)C)C)CC(=O)OC)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788171360536; ISBN:9788172360818