[(1S,2S,4S,7S,8S,11S)-6-ethyl-7-hydroxy-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-11-yl] acetate
PubChem CID: 44583828
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL498246 |
|---|---|
| Topological Polar Surface Area | 97.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2S,4S,7S,8S,11S)-6-ethyl-7-hydroxy-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C21H24N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LHVWPEXUHTWXHW-UZYNYEMKSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.457 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.716 |
| Compound Name | [(1S,2S,4S,7S,8S,11S)-6-ethyl-7-hydroxy-1'-methoxy-2'-oxospiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-11-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.163 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2747756482758628 |
| Inchi | InChI=1S/C21H24N2O6/c1-4-16-21(26)13-10-28-17(18(21)29-11(2)24)20(9-14(13)22-16)12-7-5-6-8-15(12)23(27-3)19(20)25/h5-8,13-14,17-18,26H,4,9-10H2,1-3H3/t13-,14+,17-,18+,20+,21+/m1/s1 |
| Smiles | CCC1=N[C@H]2C[C@@]3([C@H]4[C@@H]([C@@]1([C@@H]2CO4)O)OC(=O)C)C5=CC=CC=C5N(C3=O)OC |
| 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