Humantenirine
PubChem CID: 11132403
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| Compound Synonyms | Humantenirine, 82375-30-2, (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one, (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxyspiro(11-oxa-5-azatricyclo(6.3.1.04,9)dodecane-2,3'-indole)-2'-one, CHEMBL3597665, HY-N7508, AKOS040760453, DA-54137, CS-0131113 |
|---|---|
| Topological Polar Surface Area | 60.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C21H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZORKKCARNQAZRJ-WQMYVFALSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.115 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.558 |
| Compound Name | Humantenirine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9441282444444448 |
| Inchi | InChI=1S/C21H26N2O4/c1-4-12-10-22-17-9-21(19-8-14(12)15(17)11-27-19)16-6-5-13(25-2)7-18(16)23(26-3)20(21)24/h4-7,14-15,17,19,22H,8-11H2,1-3H3/b12-4+/t14-,15-,17-,19+,21-/m0/s1 |
| Smiles | C/C=C/1\CN[C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients