methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(7-methoxy-1,3-benzodioxole-5-carbonyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
PubChem CID: 101297737
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1)C1CCC2CCCC2C1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | COcccccc6)[nH]cc5CCN[C@@H]6C[C@H][C@@H]C6)C[C@H][C@@H][C@H]6C=O)OC))))OC)))OC=O)cccOC))ccc6)OCO5 |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | OC(OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1)C1CCC2OCOC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(7-methoxy-1,3-benzodioxole-5-carbonyl)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 | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H36N2O9 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccc2c(c1)OCO2 |
| Inchi Key | NNFNBOIIPVQUQN-AROYDKDISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | veneserpine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC, COC(C)=O, c1cOCO1, cC(=O)OC, cOC, c[nH]c |
| Compound Name | methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(7-methoxy-1,3-benzodioxole-5-carbonyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Exact Mass | 592.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.242 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 592.6 |
| 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/C32H36N2O9/c1-37-18-5-6-19-20-7-8-34-14-17-11-26(43-31(35)16-9-24(38-2)29-25(10-16)41-15-42-29)30(39-3)27(32(36)40-4)21(17)13-23(34)28(20)33-22(19)12-18/h5-6,9-10,12,17,21,23,26-27,30,33H,7-8,11,13-15H2,1-4H3/t17-,21+,23-,26-,27+,30+/m1/s1 |
| Smiles | CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC7=C(C(=C6)OC)OCO7 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Venenata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481