(1S,9R,10R,13S)-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol
PubChem CID: 44559226
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| Compound Synonyms | CHEMBL469415 |
|---|---|
| Topological Polar Surface Area | 71.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,9R,10R,13S)-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C18H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MCBZTQOMKLECKQ-YFQWEKLQSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.061 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.889 |
| Compound Name | (1S,9R,10R,13S)-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-3,13-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 317.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.675230478260869 |
| Inchi | InChI=1S/C18H23NO4/c1-22-14-4-3-10-7-12-11-8-15(23-2)13(20)9-18(11,5-6-19-12)16(10)17(14)21/h3-4,8,11-13,19-21H,5-7,9H2,1-2H3/t11-,12+,13-,18-/m0/s1 |
| Smiles | COC1=C(C2=C(C[C@@H]3[C@H]4[C@]2(CCN3)C[C@@H](C(=C4)OC)O)C=C1)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients