(1S,3S,5S,6S,9S,10R)-10-hydroxy-1',6'-dimethoxy-1-propanoylspiro[7-oxa-2-azatricyclo[4.3.1.03,9]decane-5,3'-indole]-2'-one
PubChem CID: 101751032
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| Compound Synonyms | GS-3, USWBRERBVGYKQZ-YRESBMFHSA-N |
|---|---|
| Topological Polar Surface Area | 97.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3S,5S,6S,9S,10R)-10-hydroxy-1',6'-dimethoxy-1-propanoylspiro[7-oxa-2-azatricyclo[4.3.1.03,9]decane-5,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H24N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | USWBRERBVGYKQZ-YRESBMFHSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.288 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.143 |
| Compound Name | (1S,3S,5S,6S,9S,10R)-10-hydroxy-1',6'-dimethoxy-1-propanoylspiro[7-oxa-2-azatricyclo[4.3.1.03,9]decane-5,3'-indole]-2'-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.163 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.350675428571429 |
| Inchi | InChI=1S/C20H24N2O6/c1-4-15(23)20-12-9-28-17(16(20)24)19(8-13(12)21-20)11-6-5-10(26-2)7-14(11)22(27-3)18(19)25/h5-7,12-13,16-17,21,24H,4,8-9H2,1-3H3/t12-,13-,16-,17+,19-,20+/m0/s1 |
| Smiles | CCC(=O)[C@]12[C@H]3CO[C@H]([C@@H]1O)[C@]4(C[C@@H]3N2)C5=C(C=C(C=C5)OC)N(C4=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