thionuphlutine B beta-sulfoxide
PubChem CID: 44358925
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| Compound Synonyms | thionuphlutine B beta-sulfoxide, CHEMBL137881 |
|---|---|
| Topological Polar Surface Area | 69.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C30H42N2O3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCEGLXVYHHYXSF-PYCCXSHKSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.459 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.119 |
| Compound Name | thionuphlutine B beta-sulfoxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.292 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.292 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 510.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.782868355555557 |
| Inchi | InChI=1S/C30H42N2O3S/c1-21-3-5-27(23-9-13-34-15-23)31-18-29(11-7-25(21)31)17-30(36(33)20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-35-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29+,30-,36?/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)S(=O)C3)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