methyl (1S,10S,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
PubChem CID: 101589338
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 84.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC34CC1CCC23CC1CCCCC14 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@]COC=O)C))))[C@H]CCC[C@@]6CC[N+]5C/C/%10=C/C))))C))))cccccc6N9)))))))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CN2CCC34CC1CCC23NC1CCCCC14 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,10S,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H31N2O5+ |
| Scaffold Graph Node Bond Level | C=C1C[NH+]2CCC34CC1CCC23Nc1ccccc14 |
| Inchi Key | BDGDVRSRRTXNLI-XKCFNWAHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 17-o-acetyl-echitamine, 17-o-acetylechitamine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CO, COC(C)=O, cNC(C)(C)[N+](C)(C)C |
| Compound Name | methyl (1S,10S,12S,13E,18R)-18-(acetyloxymethyl)-13-ethylidene-10-hydroxy-15-methyl-8-aza-15-azoniapentacyclo[10.5.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate |
| Exact Mass | 427.223 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 427.223 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 427.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H31N2O5/c1-5-16-13-26(3)11-10-23-17-8-6-7-9-19(17)25-24(23,26)20(28)12-18(16)22(23,21(29)30-4)14-31-15(2)27/h5-9,18,20,25,28H,10-14H2,1-4H3/q+1/b16-5-/t18-,20-,22-,23-,24?,26?/m0/s1 |
| Smiles | C/C=C\1/C[N+]2(CC[C@@]34C2([C@H](C[C@@H]1[C@@]3(COC(=O)C)C(=O)OC)O)NC5=CC=CC=C45)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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