Neothiobinupharidine
PubChem CID: 12313251
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| Compound Synonyms | neothiobinupharidine, (-)-Neothiobinupharidine, 4850-09-3, CHEMBL138622, DTXSID401046194, NS00094386, Q15425787 |
|---|---|
| Topological Polar Surface Area | 58.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C30H42N2O2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBMOHCBEBDKSBI-GUUMEGLWSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -5.047 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.868 |
| Compound Name | Neothiobinupharidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.297 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.297 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 494.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.729047571428573 |
| Inchi | InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](N2[C@H]1CC[C@]3(C2)C[C@@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)SC3)C7=COC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nuphar Pumilum (Plant) Rel Props:Source_db:cmaup_ingredients