methyl (15S,16S,20S)-6,7-dimethoxy-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,18-hexaene-19-carboxylate
PubChem CID: 101683083
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)C=CO[C@H][C@H][C@@H]6CC=[N+]C6)CCcc6[nH]cc5cccc6)OC)))OC))))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (15S,16S,20S)-6,7-dimethoxy-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,18-hexaene-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H27N2O5+ |
| Scaffold Graph Node Bond Level | C1=CC2CC3=[N+](CCc4c3[nH]c3ccccc43)CC2CO1 |
| Inchi Key | YKOOKHOFIMWSCN-NOLJZWGESA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | ochropposine |
| Esol Class | Soluble |
| Functional Groups | COC(=O)C(C)=COC, cC(C)=[N+](C)C, cOC, c[nH]c |
| Compound Name | methyl (15S,16S,20S)-6,7-dimethoxy-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,18-hexaene-19-carboxylate |
| Exact Mass | 411.192 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 411.192 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 411.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H26N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h8-9,11-12,14,16H,5-7,10H2,1-4H3/p+1/t12-,14-,16-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(CC3)C5=CC(=C(C=C5N4)OC)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 Ochrosia Borbonica (Plant) Rel Props:Reference:ISBN:9788185042084