[(3R,4aR,5S,6R,6aR,10R,10bR)-10-benzoyloxy-5-hydroxy-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: 122186893
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| Compound Synonyms | CHEMBL3608465 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3R,4aR,5S,6R,6aR,10R,10bR)-10-benzoyloxy-5-hydroxy-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 | 3.9 |
| Molecular Formula | C33H37NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHDUPMAARYESGH-PSANYURBSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -4.384 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.108 |
| Compound Name | [(3R,4aR,5S,6R,6aR,10R,10bR)-10-benzoyloxy-5-hydroxy-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 | 575.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 575.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 575.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.700408171428574 |
| Inchi | InChI=1S/C33H37NO8/c1-20-12-13-23(40-28(37)21-9-6-5-7-10-21)25-30(2)14-15-33(17-24(35)39-19-33)42-32(30,4)26(36)27(31(20,25)3)41-29(38)22-11-8-16-34-18-22/h5-12,16,18,23,25-27,36H,13-15,17,19H2,1-4H3/t23-,25?,26+,27+,30-,31+,32+,33-/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)O)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CC=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