Triptone
PubChem CID: 22833499
Connections displayed (default: 10).
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| Compound Synonyms | (-)-Scopolamine hydrobromide, 114-49-8, Hyocine F hydrobromide, Hyoscyine hydrobromide, Hydroscine hydrobromide, Triptone, NSC61806, SCHEMBL180182, SCHEMBL14973563, XUZPYCBMTSSDHK-AKTDCHNFSA-N, WLN: T C356 A AN DOTJ A1 HOVYR & 1Q & EH, 1-.alpha.-H, 6-.beta.,7-.beta.-epoxy-,(-)-tropate (ester), hydrobromide, 1.alpha.H, 6.beta.,7.beta.-epoxy-, (-)-tropate (ester), hydrobromide, Benzeneacetic acid, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, hydrobromide, [7(S)-(1.alpha.,2.beta.,4.beta.,5.alpha.,7.beta.)]- |
|---|---|
| Topological Polar Surface Area | 62.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate, hydrobromide |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C17H22BrNO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WTGQALLALWYDJH-AKTDCHNFSA-N |
| Fcsp3 | 0.5882352941176471 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Triptone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 383.073 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 383.073 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.3 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.314017478260869 |
| Inchi | InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10, /h2-6,11-16,19H,7-9H2,1H3, 1H/t11?,12-,13+,14+,15-,16+, /m1./s1 |
| Smiles | CN1[C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.Br |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anisodus Tanguticus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Scopolia Carniolica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients