Phragmalin 3,30-diisobutyrate
PubChem CID: 432149
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| Compound Synonyms | NSC304411, 66939-94-4, PHRAGMALIN 3,30-DIISOBUTYRATE, DTXSID70330745, NSC-304411 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC34CC5CC67CC(CC6CC3(C5)C2C1)CC74 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)CCCC)CCCCCC6OCO9)OC%11CC%14C)CC5C%10OC=O)CC)C)))))O))OC=O)CC)C)))))))))C))))CC=O)OC6cccoc5))))))))))C |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(C2CCOC2)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [6-(furan-3-yl)-19-hydroxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-20-(2-methylpropanoyloxy)-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-18-yl] 2-methylpropanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H48O13 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(c2ccoc2)O1 |
| Inchi Key | MBTCJFPZNOOGKO-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | phragmalin-3,30-diisobutyrate |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O, COC1(C)OCCO1, coc |
| Compound Name | Phragmalin 3,30-diisobutyrate |
| Exact Mass | 700.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.309 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 700.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H48O13/c1-18(2)26(40)46-28-31(6)17-35-32(7,21(31)14-23(38)43-9)34-12-11-30(5)22(15-24(39)45-25(30)20-10-13-44-16-20)37(34,50-33(8,48-34)49-35)29(36(28,35)42)47-27(41)19(3)4/h10,13,16,18-19,21-22,25,28-29,42H,11-12,14-15,17H2,1-9H3 |
| Smiles | CC(C)C(=O)OC1C2(CC34C1(C(C56C7CC(=O)OC(C7(CCC5(C3(C2CC(=O)OC)C)OC(O4)(O6)C)C)C8=COC=C8)OC(=O)C(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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