[(3S,4aR,5S,6R,6aR,10R,10bR)-5-benzoyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate
PubChem CID: 122187837
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3609796 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,4aR,5S,6R,6aR,10R,10bR)-5-benzoyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C39H40N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWWDZNBCAHHVHO-BPLFOAJQSA-N |
| Fcsp3 | 0.4358974358974359 |
| Logs | -3.837 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.555 |
| Compound Name | [(3S,4aR,5S,6R,6aR,10R,10bR)-5-benzoyloxy-4a,6a,7,10b-tetramethyl-2'-oxo-6-(pyridine-3-carbonyloxy)spiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 680.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9397748 |
| Inchi | InChI=1S/C39H40N2O9/c1-24-14-15-28(47-34(44)26-12-8-18-40-21-26)30-36(2)16-17-39(20-29(42)46-23-39)50-38(36,4)32(49-33(43)25-10-6-5-7-11-25)31(37(24,30)3)48-35(45)27-13-9-19-41-22-27/h5-14,18-19,21-22,28,30-32H,15-17,20,23H2,1-4H3/t28-,30?,31+,32+,36-,37+,38+,39+/m1/s1 |
| Smiles | CC1=CC[C@H](C2[C@]1([C@H]([C@@H]([C@]3([C@@]2(CC[C@]4(O3)CC(=O)OC4)C)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CN=CC=C6)C)OC(=O)C7=CN=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
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