Reserpine N-Oxide
PubChem CID: 12442718
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| Compound Synonyms | 474-48-6, Reserpine N-Oxide, Reserpin N-oxide, CID 12442718, methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-13-oxido-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-13-ium-19-carboxylate, ReserpineN-Oxide, FS-7825, (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-19-(methoxycarbonyl)-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]henicosa-2(10),4,6,8-tetraen-13-ium-13-olate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1)C1CCCCC1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | COcccccc6)[nH]cc5CC[N+][C@@H]6C[C@H][C@@H]C6)C[C@H][C@@H][C@H]6C=O)OC))))OC)))OC=O)cccOC))ccc6)OC)))OC))))))))))))))[O-] |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | OC(OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-13-oxido-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-13-ium-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H40N2O10 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CC[NH+]3CC2C1)c1ccccc1 |
| Inchi Key | VRKGMHQUKPFVFT-DMUFBCNISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | renoxidine |
| Esol Class | Moderately soluble |
| Functional Groups | COC, COC(C)=O, C[N+](C)(C)[O-], cC(=O)OC, cOC, c[nH]c |
| Compound Name | Reserpine N-Oxide |
| Exact Mass | 624.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.268 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 624.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C33H40N2O10/c1-39-19-7-8-20-21-9-10-35(38)16-18-13-27(45-32(36)17-11-25(40-2)30(42-4)26(12-17)41-3)31(43-5)28(33(37)44-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+,35?/m1/s1 |
| Smiles | CO[C@H]1[C@@H](C[C@@H]2C[N+]3(CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)[O-])OC(=O)C6=CC(=C(C(=C6)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7 - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:ISBN:9788172361150