[(3R,4aS,6S,6aR,10R,10bR)-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: 122187839
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| Compound Synonyms | CHEMBL3609798 |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3R,4aS,6S,6aR,10R,10bR)-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 | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C32H36N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMUMYPCVRDNJEB-QQOYDURTSA-N |
| Fcsp3 | 0.53125 |
| Logs | -4.034 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.019 |
| Compound Name | [(3R,4aS,6S,6aR,10R,10bR)-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 | 560.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5557967658536604 |
| Inchi | InChI=1S/C32H36N2O7/c1-20-9-10-23(39-27(36)21-7-5-13-33-17-21)26-29(2)11-12-32(16-25(35)38-19-32)41-30(29,3)15-24(31(20,26)4)40-28(37)22-8-6-14-34-18-22/h5-9,13-14,17-18,23-24,26H,10-12,15-16,19H2,1-4H3/t23-,24+,26?,29-,30+,31-,32-/m1/s1 |
| Smiles | CC1=CC[C@H](C2[C@]1([C@H](C[C@]3([C@@]2(CC[C@@]4(O3)CC(=O)OC4)C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CN=CC=C6 |
| 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