6-hydroxythionuphlutine B
PubChem CID: 10984042
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| Compound Synonyms | 6-hydroxythionuphlutine B, CHEMBL138426, NS00094383 |
|---|---|
| Topological Polar Surface Area | 78.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 815.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C30H42N2O3S |
| Prediction Swissadme | 0.0 |
| Inchi Key | GAKRXIIHJWAJNM-YMIHBEBRSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.426 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.585 |
| Compound Name | 6-hydroxythionuphlutine B |
| 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 | -6.494768355555557 |
| Inchi | InChI=1S/C30H42N2O3S/c1-20-3-5-26(22-9-13-34-15-22)31-18-29(11-7-24(20)31)17-30(36-19-29)12-8-25-21(2)4-6-27(32(25)28(30)33)23-10-14-35-16-23/h9-10,13-16,20-21,24-28,33H,3-8,11-12,17-19H2,1-2H3/t20-,21-,24+,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](N5[C@@H]4O)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