gamma-Truxilline
PubChem CID: 12303705
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| Compound Synonyms | gamma-Truxilline, Alpha-truxillin, AAA49017, NS00043439, BIS[(1R,2R,3S,5S)-2-METHOXYCARBONYL-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL]2,4-DI(PHENYL)CYCLOBUTANE-1,3-DICARBOXYLATE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CC2CCC(C2)C1)C1C(C2CCCCC2)C(C(C)CC2CC3CCC(C3)C2)C1C1CCCCC1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | COC=O)CCCCNC6CC5)))C))))OC=O)CCcccccc6))))))CC4cccccc6)))))))C=O)OCCCCCCC7C=O)OC))))N5C |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC(OC1CC2CCC(C1)N2)C1C(C2CCCCC2)C(C(O)OC2CC3CCC(C2)N3)C1C1CCCCC1 |
| Classyfire Subclass | Tetracarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | bis(2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,4-diphenylcyclobutane-1,3-dicarboxylate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H46N2O8 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCC(C1)N2)C1C(c2ccccc2)C(C(=O)OC2CC3CCC(C2)N3)C1c1ccccc1 |
| Inchi Key | BUOSLGZEBFSUDD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | alpha-truxilline |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, COC(C)=O |
| Compound Name | gamma-Truxilline |
| Exact Mass | 658.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 658.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C38H46N2O8/c1-39-23-15-17-25(39)31(35(41)45-3)27(19-23)47-37(43)33-29(21-11-7-5-8-12-21)34(30(33)22-13-9-6-10-14-22)38(44)48-28-20-24-16-18-26(40(24)2)32(28)36(42)46-4/h5-14,23-34H,15-20H2,1-4H3 |
| Smiles | CN1C2CCC1C(C(C2)OC(=O)C3C(C(C3C4=CC=CC=C4)C(=O)OC5CC6CCC(C5C(=O)OC)N6C)C7=CC=CC=C7)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Erythroxylum Coca (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279