6-[(2R,7S,8S)-7-[(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-8-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-bicyclo[2.2.2]oct-5-enyl]-2-methylhept-2-en-4-one
PubChem CID: 102230688
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 6-[(2R,7S,8S)-7-[(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-8-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-bicyclo[2.2.2]oct-5-enyl]-2-methylhept-2-en-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C36H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAILXQYPOYJJRY-KFXUAKSZSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -4.966 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.018 |
| Compound Name | 6-[(2R,7S,8S)-7-[(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoyl]-8-(4-hydroxy-3-methoxyphenyl)-5-methyl-2-bicyclo[2.2.2]oct-5-enyl]-2-methylhept-2-en-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 586.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.198106627906978 |
| Inchi | InChI=1S/C36H42O7/c1-20(2)13-26(38)14-21(3)27-19-28-22(4)15-29(27)36(35(28)24-9-12-31(40)34(17-24)43-6)32(41)18-25(37)10-7-23-8-11-30(39)33(16-23)42-5/h7-13,15-18,21,27-29,35-37,39-40H,14,19H2,1-6H3/b10-7+,25-18-/t21?,27-,28?,29?,35+,36-/m1/s1 |
| Smiles | CC1=CC2[C@H](CC1[C@@H]([C@H]2C(=O)/C=C(/C=C/C3=CC(=C(C=C3)O)OC)\O)C4=CC(=C(C=C4)O)OC)C(C)CC(=O)C=C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients