[2-Acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] 2-methylbut-2-enoate
PubChem CID: 75051983
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Salannal, 86160-86-3, LDA16086 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CC4CC5CCCCC5CC4C3C2)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)CCCC)COC=O)C=CC))C))))CCCC6CCC%10C)C=CC)CCC5O8)))cccoc5))))))))))OC=O)C)))))C)C=O)))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CC3C(CC2C1)OC1CC(C2CCOC2)CC13 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] 2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H44O10 |
| Scaffold Graph Node Bond Level | C1=C2C(CC1c1ccoc1)OC1CC3CCCCC3CC21 |
| Inchi Key | JOVDKZRXWAATEG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | ohchinolal |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C(=O)OC, CC=O, CO, COC, COC(C)=O, coc |
| Compound Name | [2-Acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] 2-methylbut-2-enoate |
| Exact Mass | 612.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 612.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C34H44O10/c1-9-17(2)31(39)44-25-14-24(37)32(5,16-35)29-28(42-19(4)36)30-34(7,23(33(25,29)6)13-26(38)40-8)27-18(3)21(12-22(27)43-30)20-10-11-41-15-20/h9-11,15-16,21-25,28-30,37H,12-14H2,1-8H3 |
| Smiles | CC=C(C)C(=O)OC1CC(C(C2C1(C(C3(C(C2OC(=O)C)OC4C3=C(C(C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)O |
| 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 Melia Azedarach (Plant) Rel Props:Reference:ISBN:9788172360818