[(1R,2S,3R,4R,4aS,7S,8aR)-2-benzoyloxy-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate
PubChem CID: 122177463
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| Compound Synonyms | CHEMBL3577092 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,3R,4R,4aS,7S,8aR)-2-benzoyloxy-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C34H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INDRXXKQJAKWRM-OMAAXZSASA-N |
| Fcsp3 | 0.3823529411764705 |
| Logs | -4.376 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.944 |
| Compound Name | [(1R,2S,3R,4R,4aS,7S,8aR)-2-benzoyloxy-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 572.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.934083371428573 |
| Inchi | InChI=1S/C34H36O8/c1-21-25(35)15-16-26-32(2,18-17-22-19-27(36)40-20-22)34(4,39)29(42-31(38)24-13-9-6-10-14-24)28(33(21,26)3)41-30(37)23-11-7-5-8-12-23/h5-14,17-19,25-26,28-29,35,39H,1,15-16,20H2,2-4H3/b18-17+/t25-,26+,28-,29-,32+,33-,34-/m0/s1 |
| Smiles | C[C@]1([C@H]2CC[C@@H](C(=C)[C@@]2([C@H]([C@@H]([C@]1(C)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)C)O)/C=C/C5=CC(=O)OC5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients