(1S,2S,4S,7R,8S,11R)-6-ethyl-11-hydroxy-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
PubChem CID: 12070888
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| Compound Synonyms | CHEMBL525557, VXQDOSKGLXGDFW-RQYAOBBUSA-N |
|---|---|
| Topological Polar Surface Area | 80.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4S,7R,8S,11R)-6-ethyl-11-hydroxy-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H24N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VXQDOSKGLXGDFW-RQYAOBBUSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.658 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.209 |
| Compound Name | (1S,2S,4S,7R,8S,11R)-6-ethyl-11-hydroxy-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.169 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2792546444444453 |
| Inchi | InChI=1S/C20H24N2O5/c1-4-13-16-11-9-27-18(17(16)23)20(8-14(11)21-13)12-6-5-10(25-2)7-15(12)22(26-3)19(20)24/h5-7,11,14,16-18,23H,4,8-9H2,1-3H3/t11-,14+,16-,17-,18-,20+/m1/s1 |
| Smiles | CCC1=N[C@H]2C[C@@]3([C@H]4[C@@H]([C@@H]1[C@@H]2CO4)O)C5=C(C=C(C=C5)OC)N(C3=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients