methyl (1S,10S,12S,13Z,18S)-13-ethylidene-18-formyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
PubChem CID: 101967159
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34CC1CC2C3CC1CCCCC14 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@@]C=O))[C@H]C[C@H]C=Ncc[C@@]95CCN9C/C/%13=CC))))))))cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC34CC1CC2C3NC1CCCCC14 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,10S,12S,13Z,18S)-13-ethylidene-18-formyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22N2O3 |
| Scaffold Graph Node Bond Level | C=C1CN2CCC34CC1CC2C3=Nc1ccccc14 |
| Inchi Key | NOKTUSVPNZHPFL-ICUSHYPNSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | rhazimal |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CC=O, CN(C)C, COC(C)=O, cN=C(C)C |
| Compound Name | methyl (1S,10S,12S,13Z,18S)-13-ethylidene-18-formyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate |
| Exact Mass | 350.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| 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/C21H22N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,12,15,17H,8-11H2,1-2H3/b13-3+/t15-,17-,20+,21+/m0/s1 |
| Smiles | C/C=C/1\CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@@H]1[C@]4(C=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 Rhazya Stricta (Plant) Rel Props:Reference:ISBN:9788185042138