methyl (1R,12S,13R,19R)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
PubChem CID: 11530478
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCC3CCCC4CCC12C34 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CC))[C@H]O)CCN6CC9)))))))))cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CCC3CCCN4CCC12C34 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,12S,13R,19R)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O3 |
| Scaffold Graph Node Bond Level | C1=C2Nc3ccccc3C23CCN2CCCC(C1)C23 |
| Inchi Key | WIULGYANQGQQJM-RCOXNQKVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 15beta-hydroxyvincadifformine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cNC(C)=C(C)C(=O)OC |
| Compound Name | methyl (1R,12S,13R,19R)-12-ethyl-13-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| 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/C21H26N2O3/c1-3-20-12-13(18(25)26-2)17-21(14-6-4-5-7-15(14)22-17)9-11-23(19(20)21)10-8-16(20)24/h4-7,16,19,22,24H,3,8-12H2,1-2H3/t16-,19+,20-,21+/m1/s1 |
| Smiles | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC[C@H]2O)CC4)C5=CC=CC=C5N3)C(=O)OC |
| 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 Rhazya Stricta (Plant) Rel Props:Reference:ISBN:9788185042138