[(1S,3S,3'R,4aR,5S,6R,6aR,10aS,10bS)-6-benzoyloxy-3',5-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate
PubChem CID: 122177453
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| Compound Synonyms | CHEMBL3577077 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3S,3'R,4aR,5S,6R,6aR,10aS,10bS)-6-benzoyloxy-3',5-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C34H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZTNIMLSGDADPT-LNLDCUPPSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.322 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.995 |
| Compound Name | [(1S,3S,3'R,4aR,5S,6R,6aR,10aS,10bS)-6-benzoyloxy-3',5-dihydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-1-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.229559427906978 |
| Inchi | InChI=1S/C34H38O9/c1-20-12-11-17-23-31(20,2)27(42-29(38)22-15-9-6-10-16-22)25(35)33(4)32(23,3)24(41-28(37)21-13-7-5-8-14-21)18-34(43-33)19-40-30(39)26(34)36/h5-10,12-16,23-27,35-36H,11,17-19H2,1-4H3/t23-,24-,25-,26-,27-,31-,32-,33-,34-/m0/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@]4(O3)COC(=O)[C@@H]4O)OC(=O)C5=CC=CC=C5)C)C)O)OC(=O)C6=CC=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