methyl (11S,12S,17S)-6-chloro-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
PubChem CID: 101549412
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 |
| Np Classifier Class | Corynanthe type, Strychnos type |
| Deep Smiles | CC[C@@H]CNCCC[C@@H]5C[C@@H]9C=C6Ncc9cccc6Cl)))))))))C=O)OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (11S,12S,17S)-6-chloro-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H23ClN2O2 |
| Scaffold Graph Node Bond Level | C1=C2Nc3ccccc3C23CCN2CCC1CC23 |
| Inchi Key | OIVLIKMGMKQIKV-SDPVTAKPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 12-chloro-19,20-dihydroakuammicine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cCl, cNC(C)=C(C)C(=O)OC |
| Compound Name | methyl (11S,12S,17S)-6-chloro-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate |
| Exact Mass | 358.145 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.145 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.9 |
| 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/C20H23ClN2O2/c1-3-11-10-23-8-7-20-13-5-4-6-14(21)17(13)22-18(20)16(19(24)25-2)12(11)9-15(20)23/h4-6,11-12,15,22H,3,7-10H2,1-2H3/t11-,12+,15+,20?/m1/s1 |
| Smiles | CC[C@@H]1CN2CCC34[C@@H]2C[C@@H]1C(=C3NC5=C4C=CC=C5Cl)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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075