Phragmalin 3-isobutyrate 30-propionate
PubChem CID: 432148
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| Compound Synonyms | NSC304410, 66884-77-3, PHRAGMALIN 3-ISOBUTYRATE 30-PROPIONATE, DTXSID10330744, NSC-304410 |
|---|---|
| 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 | CCC=O)OCCOCOC5CCCC9CC=O)OC6cccoc5))))))))))C))))CCC9O)COC=O)CC)C))))CC5)C6CC=O)OC)))))C))))O6))C))))C |
| Heavy Atom Count | 49.0 |
| 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 | 1510.0 |
| 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-4-oxo-20-propanoyloxy-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 | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H46O13 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC34OC5OC67CC(CC6CC23O5)CC74)C(c2ccoc2)O1 |
| Inchi Key | KCUHVQNGKXNNCX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 3-isobutyrate-30-propionates of phragmalin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)=O, COC1(C)OCCO1, coc |
| Compound Name | Phragmalin 3-isobutyrate 30-propionate |
| Exact Mass | 686.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 686.7 |
| 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/C36H46O13/c1-9-22(37)45-28-35(41)27(46-26(40)18(2)3)30(5)17-34(35)31(6,20(30)14-23(38)42-8)33-12-11-29(4)21(36(28,33)49-32(7,47-33)48-34)15-24(39)44-25(29)19-10-13-43-16-19/h10,13,16,18,20-21,25,27-28,41H,9,11-12,14-15,17H2,1-8H3 |
| Smiles | CCC(=O)OC1C23C4CC(=O)OC(C4(CCC25C6(C(C7(CC6(C1(C7OC(=O)C(C)C)O)OC(O5)(O3)C)C)CC(=O)OC)C)C)C8=COC=C8 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
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