[(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-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: 122177450
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| Compound Synonyms | CHEMBL3577074 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-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 | 5.4 |
| Molecular Formula | C34H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACMQMVLCJMBSBV-XYLZAYCASA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -4.345 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.603 |
| Compound Name | [(1R,2S,3R,4R,4aS,8aR)-2-(2-acetyloxy-3-methylbutanoyl)oxy-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 | 594.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 594.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.319002013953491 |
| Inchi | InChI=1S/C34H42O9/c1-20(2)27(41-22(4)35)31(38)43-29-28(42-30(37)24-13-9-8-10-14-24)33(6)21(3)12-11-15-25(33)32(5,34(29,7)39)17-16-23-18-26(36)40-19-23/h8-10,12-14,16-18,20,25,27-29,39H,11,15,19H2,1-7H3/b17-16+/t25-,27?,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)C(C(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients