Methyl 18-hydroxy-6-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
PubChem CID: 12314696
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1)C1CCCCC1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | COcccccc6)[nH]cc5CCNC6CCCC6)CCCC6C=O)OC))))O))OC=O)cccOC))ccc6)OC)))OC |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | OC(OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 18-hydroxy-6-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H38N2O9 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccccc1 |
| Inchi Key | DNXIKVLOVZVMQF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | pseudoreserpine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O, cC(=O)OC, cOC, c[nH]c |
| Compound Name | Methyl 18-hydroxy-6-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Exact Mass | 594.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.258 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 594.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3 |
| Smiles | COC1=CC2=C(C=C1)C3=C(N2)C4CC5C(CC(C(C5C(=O)OC)O)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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