[(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate
PubChem CID: 122177454
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| Compound Synonyms | CHEMBL3577079 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C34H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFCDYFIEEUOHGO-BIBCMZCLSA-N |
| Fcsp3 | 0.3823529411764705 |
| Logs | -4.237 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.87 |
| Compound Name | [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.627546365853661 |
| Inchi | InChI=1S/C34H36O7/c1-22-12-11-17-26-32(2,19-18-23-20-27(35)39-21-23)34(4,38)29(41-31(37)25-15-9-6-10-16-25)28(33(22,26)3)40-30(36)24-13-7-5-8-14-24/h5-10,12-16,18-20,26,28-29,38H,11,17,21H2,1-4H3/b19-18+/t26-,28+,29+,32-,33+,34+/m1/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C |
| 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