[(3S,4aR,5S,6R,6aR,10R,10bR)-5,10-dibenzoyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl] pyridine-3-carboxylate
PubChem CID: 122186894
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| Compound Synonyms | CHEMBL3608466 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,4aR,5S,6R,6aR,10R,10bR)-5,10-dibenzoyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C40H41NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GREIZWACRDERNJ-ZBRFPRCESA-N |
| Fcsp3 | 0.425 |
| Logs | -4.121 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.428 |
| Compound Name | [(3S,4aR,5S,6R,6aR,10R,10bR)-5,10-dibenzoyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-6-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 679.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 679.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 679.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.607749200000001 |
| Inchi | InChI=1S/C40H41NO9/c1-25-17-18-29(47-34(43)26-12-7-5-8-13-26)31-37(2)19-20-40(22-30(42)46-24-40)50-39(37,4)33(49-35(44)27-14-9-6-10-15-27)32(38(25,31)3)48-36(45)28-16-11-21-41-23-28/h5-17,21,23,29,31-33H,18-20,22,24H2,1-4H3/t29-,31?,32+,33+,37-,38+,39+,40+/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=CC=CC=C7 |
| Nring | 7.0 |
| 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