methyl (1R,9S,11S,14E,15S,17S,19R)-19-(acetyloxymethyl)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
PubChem CID: 131636670
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| Compound Synonyms | Picraline, 2671-32-1, CHEBI:141938, HY-N3072, CS-0023157, (16R)-17-(Acetoxy)-2alpha,5alpha-epoxy-1,2-dihydroakuammilan-16-carboxylic acid methyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CC45CC1CC2C4(C3)CC1CCCCC15 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)[C@]COC=O)C))))[C@H]C[C@H][C@@][C@@]6C[C@H]O5)N6C/C/%10=C/C)))))))cccccc6N9 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Corynanthean-type alkaloids |
| Scaffold Graph Node Level | CC1CN2C3CC45CC1CC2C4(NC1CCCCC15)O3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9S,11S,14E,15S,17S,19R)-19-(acetyloxymethyl)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H26N2O5 |
| Scaffold Graph Node Bond Level | C=C1CN2C3CC45CC1CC2C4(Nc1ccccc15)O3 |
| Inchi Key | DXTJMQCRVFWNBD-FTHDSKJGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | picraline |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, COC(C)=O, cN[C@]12CC[C@H](O1)N(C)C2 |
| Compound Name | methyl (1R,9S,11S,14E,15S,17S,19R)-19-(acetyloxymethyl)-14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate |
| Exact Mass | 410.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.5 |
| 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/C23H26N2O5/c1-4-14-11-25-18-9-16(14)21(20(27)28-3,12-29-13(2)26)22-10-19(25)30-23(18,22)24-17-8-6-5-7-15(17)22/h4-8,16,18-19,24H,9-12H2,1-3H3/b14-4-/t16-,18-,19-,21-,22-,23-/m0/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(COC(=O)C)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Reference:ISBN:9788185042145