(S)-cis-N-methylcanadine
PubChem CID: 5460122
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| Compound Synonyms | (S)-cis-N-methylcanadine, CHEBI:50540, (7S,13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium, (1S,13S)-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene, (1S,13S)-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo(11.8.0.02,10.04,8.015,20)henicosa-2,4(8),9,15(20),16,18-hexaene, (7S,13aS)-9,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-(1,3)dioxolo(4,5-g)isoquino(3,2-a)isoquinolin-7-ium, C02915, Q27122107 |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,13S)-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C21H24NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | IPABSWBNWMXCHM-JTSKRJEESA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (S)-cis-N-methylcanadine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.171 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 354.171 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2188796615384625 |
| Inchi | InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22-/m0/s1 |
| Smiles | C[N@@+]12CCC3=CC4=C(C=C3[C@@H]1CC5=C(C2)C(=C(C=C5)OC)OC)OCO4 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaryllis Radiata (Plant) Rel Props:Source_db:cmaup_ingredients