methyl (1S,15R,16S,18S,20R)-18-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-3-carboxylate
PubChem CID: 101927009
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | COC=O)ncccccc6cc9[C@@H]C[C@@H]C[C@@H]O)O[C@H][C@H]6CN%10CC%14)))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,15R,16S,18S,20R)-18-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-3-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O4 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCOCC2CN1CC3 |
| Inchi Key | HVGMWXRXQCDMCS-ASVZHYIHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | ajmalicidine, amalicidine(1-carbomethoxy-17alpha-hydroxy-16-decarbomethoxy-16,17-dihydroajmalicine) |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, C[C@@H](O)OC, cn(c)C(=O)OC |
| Compound Name | methyl (1S,15R,16S,18S,20R)-18-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-3-carboxylate |
| Exact Mass | 370.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26N2O4/c1-12-16-11-22-8-7-15-14-5-3-4-6-17(14)23(21(25)26-2)20(15)18(22)9-13(16)10-19(24)27-12/h3-6,12-13,16,18-19,24H,7-11H2,1-2H3/t12-,13+,16+,18-,19-/m0/s1 |
| Smiles | C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C[C@H](O1)O)N(C5=CC=CC=C45)C(=O)OC |
| 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 Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7