[(1S,3R,4aR,5S,6R,6aR,10bS)-5-hydroxy-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]-1-yl] pyridine-3-carboxylate
PubChem CID: 122186897
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| Compound Synonyms | CHEMBL3608469 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3R,4aR,5S,6R,6aR,10bS)-5-hydroxy-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]-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C32H36N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPWJGKJBKYBIBK-MAXJDQEBSA-N |
| Fcsp3 | 0.53125 |
| Logs | -4.177 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.911 |
| Compound Name | [(1S,3R,4aR,5S,6R,6aR,10bS)-5-hydroxy-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]-1-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.247 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 576.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.152133771428573 |
| Inchi | InChI=1S/C32H36N2O8/c1-19-8-5-11-22-29(19,2)26(41-28(38)21-10-7-13-34-17-21)25(36)31(4)30(22,3)23(14-32(42-31)15-24(35)39-18-32)40-27(37)20-9-6-12-33-16-20/h6-10,12-13,16-17,22-23,25-26,36H,5,11,14-15,18H2,1-4H3/t22?,23-,25-,26-,29-,30-,31-,32+/m0/s1 |
| Smiles | CC1=CCCC2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@@]4(O3)CC(=O)OC4)OC(=O)C5=CN=CC=C5)C)C)O)OC(=O)C6=CN=CC=C6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all