Isococamine
PubChem CID: 12310852
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| Compound Synonyms | Isococamine, delta-Isoatropylcocaine, beta-Truxilline, UNII-X4WN4Y5R5N, Truxilline, beta-, X4WN4Y5R5N, Bis(2-methoxycarbonyl)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl 3,4-diphenyl-1,2-cyclobutanedicarboxylate stereoisomer, 1,2-Cyclobutanedicarboxylic acid, 3,4-diphenyl-, bis(2-methoxycarbonyl)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, stereoisomer |
|---|---|
| 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(C(C)CC2CC3CCC(C3)C2)C(C2CCCCC2)C1C1CCCCC1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | COC=O)[C@H][C@H]C[C@H]N[C@@H]6CC5)))C))))OC=O)[C@@H][C@H]C=O)O[C@H]C[C@@H]CC[C@H][C@H]7C=O)OC))))N5C))))))))))[C@@H][C@@H]4cccccc6)))))))cccccc6 |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Cyclobutane lignans |
| Scaffold Graph Node Level | OC(OC1CC2CCC(C1)N2)C1C(C2CCCCC2)C(C2CCCCC2)C1C(O)OC1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | bis[(1R,2R,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (1S,2R,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H46N2O8 |
| Scaffold Graph Node Bond Level | O=C(OC1CC2CCC(C1)N2)C1C(C(=O)OC2CC3CCC(C2)N3)C(c2ccccc2)C1c1ccccc1 |
| Inchi Key | SYSWFFZJNZSEIZ-VTPKLBEBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | isocadamine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, COC(C)=O |
| Compound Name | Isococamine |
| 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 | 12.0 |
| 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)30(22-13-9-6-10-14-22)34(33)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/t23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34+/m0/s1 |
| Smiles | CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)[C@@H]3[C@@H]([C@@H]([C@@H]3C(=O)O[C@H]4C[C@@H]5CC[C@H]([C@H]4C(=O)OC)N5C)C6=CC=CC=C6)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 Neonauclea Purpurea (Plant) Rel Props:Reference:ISBN:9788172361792