(1S,3R,5S,8R,9R,11S,12S)-3-hydroxy-1',5-dimethylspiro[6-oxa-2-azatetracyclo[6.5.0.02,11.04,9]tridecane-12,3'-indole]-2'-one
PubChem CID: 118715151
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| Compound Synonyms | CHEMBL3338229 |
|---|---|
| Topological Polar Surface Area | 53.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3R,5S,8R,9R,11S,12S)-3-hydroxy-1',5-dimethylspiro[6-oxa-2-azatetracyclo[6.5.0.02,11.04,9]tridecane-12,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H24N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMTRWCJWJKYMFP-UIAFLIATSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.728 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.031 |
| Compound Name | (1S,3R,5S,8R,9R,11S,12S)-3-hydroxy-1',5-dimethylspiro[6-oxa-2-azatetracyclo[6.5.0.02,11.04,9]tridecane-12,3'-indole]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9661226000000003 |
| Inchi | InChI=1S/C20H24N2O3/c1-10-17-11-7-16-20(8-15(12(11)9-25-10)22(16)18(17)23)13-5-3-4-6-14(13)21(2)19(20)24/h3-6,10-12,15-18,23H,7-9H2,1-2H3/t10-,11+,12+,15-,16-,17?,18+,20-/m0/s1 |
| Smiles | C[C@H]1C2[C@@H]3C[C@H]4[C@]5(C[C@@H]([C@@H]3CO1)N4[C@@H]2O)C6=CC=CC=C6N(C5=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients