(1R,2S,4S,6R,7R,8S)-6-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one
PubChem CID: 11090753
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| Compound Synonyms | CHEMBL4873355 |
|---|---|
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,4S,6R,7R,8S)-6-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C21H28N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GWYGPYIOBSALOZ-DMLIBQJSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.394 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.077 |
| Compound Name | (1R,2S,4S,6R,7R,8S)-6-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.195 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1611740482758637 |
| Inchi | InChI=1S/C21H28N2O6/c1-11(25)21(10-24)15-7-18-20(8-16(22-21)13(15)9-29-18)14-5-4-12(27-2)6-17(14)23(28-3)19(20)26/h4-6,11,13,15-16,18,22,24-25H,7-10H2,1-3H3/t11-,13+,15-,16+,18-,20+,21-/m1/s1 |
| Smiles | C[C@H]([C@@]1([C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC)CO)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients