9,20-Didehydro-17-hydroxy-22-norajmalan-16-carboxylic acid methyl ester
PubChem CID: 5382842
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Quebrachidine, 9,20-Didehydro-17-hydroxy-22-norajmalan-16-carboxylic acid methyl ester, 4835-69-2, Ajmalan-16-carboxylic acid, 19,20-didehydro-1-demethyl-17-hydroxy-, methyl ester, (2alpha,17S,19E)-, Methyl (1R,9S,10S,13E,16S,17R,18S)-13-ethylidene-18-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate, (2alpha,17S,19E)-19,20-Didehydro-1-demethyl-17-hydroxyajmalan-16-carboxylic acid methyl ester |
|---|---|
| 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 | CC1CC2C3CC45CC3C1CC2C4CC1CCCCC15 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@][C@@H]C[C@][C@@H]5O))[C@@H][C@H]N6C/C=C/C))/C%10C6))))))Ncc5cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | CC1CN2C3CC45CC3C1CC2C4NC1CCCCC15 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9S,10S,13E,16S,17R,18S)-13-ethylidene-18-hydroxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O3 |
| Scaffold Graph Node Bond Level | C=C1CN2C3CC45CC3C1CC2C4Nc1ccccc15 |
| Inchi Key | RLUORQGMBKDXPO-BELZCFSLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | quebrachidine, vincarine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CN(C)C, CO, COC(C)=O, cNC |
| Compound Name | 9,20-Didehydro-17-hydroxy-22-norajmalan-16-carboxylic acid methyl ester |
| Exact Mass | 352.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.179 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24N2O3/c1-3-11-10-23-15-8-13(11)21(19(25)26-2)16(23)9-20(18(21)24)12-6-4-5-7-14(12)22-17(15)20/h3-7,13,15-18,22,24H,8-10H2,1-2H3/b11-3-/t13?,15-,16-,17+,18-,20+,21+/m0/s1 |
| Smiles | C/C=C\1/CN2[C@H]3CC1[C@]4([C@@H]2C[C@@]5([C@@H]3NC6=CC=CC=C65)[C@@H]4O)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788172362089; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:ISBN:9788172360481