(1S,2S,4S,7S,8S,9S,12S)-7-ethyl-7,12-dihydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
PubChem CID: 122181714
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| Compound Synonyms | CHEMBL3590588 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,4S,7S,8S,9S,12S)-7-ethyl-7,12-dihydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C20H26N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WPBBGAHDYHELMX-AAGOSNAUSA-N |
| Fcsp3 | 0.65 |
| Logs | -2.542 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.208 |
| Compound Name | (1S,2S,4S,7S,8S,9S,12S)-7-ethyl-7,12-dihydroxy-1'-methoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.244353844444445 |
| Inchi | InChI=1S/C20H26N2O5/c1-3-19(25)10-21-13-8-20(17-16(23)15(19)11(13)9-27-17)12-6-4-5-7-14(12)22(26-2)18(20)24/h4-7,11,13,15-17,21,23,25H,3,8-10H2,1-2H3/t11-,13+,15+,16+,17-,19-,20+/m1/s1 |
| Smiles | CC[C@]1(CN[C@H]2C[C@@]3([C@H]4[C@H]([C@@H]1[C@@H]2CO4)O)C5=CC=CC=C5N(C3=O)OC)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;npass_chem_all