methyl (12S,13R,14Z)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate
PubChem CID: 129317087
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | AKOS032948701 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC1CC1CC3CCCCC3C1C2 |
| Np Classifier Class | Aspidosperma type, Corynanthe type |
| Deep Smiles | C/C=CCNCC[C@H]6[C@]CO))C=O)OC)))ccC8)cc[nH]5)cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Vallesaman alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC1CC1NC3CCCCC3C1C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (12S,13R,14Z)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24N2O3 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC1Cc1[nH]c3ccccc3c1C2 |
| Inchi Key | JZKSIYFJGCTTET-WQPQUKQQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 19,20-e-vallesamine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CN(C)C, CO, COC(C)=O, c[nH]c |
| Compound Name | methyl (12S,13R,14Z)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24N2O3/c1-3-13-10-22-9-8-16(13)20(12-23,19(24)25-2)18-15(11-22)14-6-4-5-7-17(14)21-18/h3-7,16,21,23H,8-12H2,1-2H3/b13-3+/t16-,20+/m1/s1 |
| Smiles | C/C=C/1\CN2CC[C@H]1[C@](C3=C(C2)C4=CC=CC=C4N3)(CO)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 Scholaris (Plant) Rel Props:Reference:ISBN:9788172361150