(1R,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one
PubChem CID: 161544
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| Compound Synonyms | (1R,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one, CHEMBL380410, DTXSID30949695, AKOS026750618, (1R,2R,9S,17S)-6-OXO-7,13-DIAZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADEC-4-EN-13-IUM-13-OLATE, 4-Oxo-2,3,4,5,6,7,7a,8,13,13a,13b,13c-dodecahydro-1H,10H-4lambda~5~-dipyrido[2,1-f:3',2',1'-ij][1,6]naphthyridin-10-one |
|---|---|
| Topological Polar Surface Area | 38.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H22N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMGGMESMCJCABO-LHDUFFHYSA-N |
| Fcsp3 | 0.8 |
| Logs | 0.29 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.736 |
| Compound Name | (1R,2R,9S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.168 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2036885999999996 |
| Inchi | InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17?/m0/s1 |
| Smiles | C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2[N+](C1)(CCC4)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sophora Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all