methyl (1R,12R,19R)-12-[(1R)-1-acetyloxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate
PubChem CID: 102090470
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)C=CNcc[C@]5[C@@H][C@]C9)CCCN6CC9))))))[C@H]OC=O)C)))C)))))cccc6)OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,12R,19R)-12-[(1R)-1-acetyloxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30N2O5 |
| Scaffold Graph Node Bond Level | C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23 |
| Inchi Key | WQLDCBFCPROBTH-SELBWQTGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | echitovenaldine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CN(C)C, cNC(C)=C(C)C(=O)OC, cOC |
| Compound Name | methyl (1R,12R,19R)-12-[(1R)-1-acetyloxyethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9-tetraene-10-carboxylate |
| Exact Mass | 426.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H30N2O5/c1-14(31-15(2)27)23-8-5-10-26-11-9-24(22(23)26)18-7-6-16(29-3)12-19(18)25-20(24)17(13-23)21(28)30-4/h6-7,12,14,22,25H,5,8-11,13H2,1-4H3/t14-,22+,23+,24+/m1/s1 |
| Smiles | C[C@H]([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=C(C=C(C=C5)OC)NC4=C(C2)C(=O)OC)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Venenata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084