methyl (1S,10S,11S,12Z,17S)-12-ethylidene-2-oxo-9-aza-14-azoniapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate
PubChem CID: 101688177
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34C(C)C5CCCCC5C3CC1CC24 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@@H][C@H]C[C@H][C@@]N6cccccc6C9=O)))))))))CC[NH+]5C/C/9=CC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1CN2CCC34C(O)C5CCCCC5N3CC1CC24 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,10S,11S,12Z,17S)-12-ethylidene-2-oxo-9-aza-14-azoniapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H23N2O3+ |
| Scaffold Graph Node Bond Level | C=C1C[NH+]2CCC34C(=O)c5ccccc5N3CC1CC24 |
| Inchi Key | PPYARVBMTFPVQA-MAKDCJDASA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | fluorocarpamine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, COC(C)=O, C[NH+](C)C, cC(C)=O, cN(C)C |
| Compound Name | methyl (1S,10S,11S,12Z,17S)-12-ethylidene-2-oxo-9-aza-14-azoniapentacyclo[9.5.2.01,9.03,8.014,17]octadeca-3,5,7-triene-10-carboxylate |
| Exact Mass | 339.171 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 339.171 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 339.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22N2O3/c1-3-12-11-21-9-8-20-16(21)10-14(12)17(19(24)25-2)22(20)15-7-5-4-6-13(15)18(20)23/h3-7,14,16-17H,8-11H2,1-2H3/p+1/b12-3+/t14-,16-,17-,20-/m0/s1 |
| Smiles | C/C=C/1\C[NH+]2CC[C@@]34[C@@H]2C[C@@H]1[C@H](N3C5=CC=CC=C5C4=O)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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075