1,2-Benzenediol, 4-[(3R,5R)-3,5-bis(acetyloxy)-7-(4-hydroxyphenyl)heptyl]-
PubChem CID: 54577121
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| Compound Synonyms | 1,2-Benzenediol, 4-[(3R,5R)-3,5-bis(acetyloxy)-7-(4-hydroxyphenyl)heptyl]-, 1269839-26-0, (3r,5r)-3,5-diacetoxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptane, [(3R,5R)-5-acetyloxy-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate, CHEMBL1824575, HY-N9093, AKOS032962623, FS-8760 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O42713, n.a. |
| Iupac Name | [(3R,5R)-5-acetyloxy-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C23H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBCHINDGXDDCEA-NHCUHLMSSA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -3.117 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.023 |
| Compound Name | 1,2-Benzenediol, 4-[(3R,5R)-3,5-bis(acetyloxy)-7-(4-hydroxyphenyl)heptyl]- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.483914000000001 |
| Inchi | InChI=1S/C23H28O7/c1-15(24)29-20(10-5-17-3-8-19(26)9-4-17)14-21(30-16(2)25)11-6-18-7-12-22(27)23(28)13-18/h3-4,7-9,12-13,20-21,26-28H,5-6,10-11,14H2,1-2H3/t20-,21-/m1/s1 |
| Smiles | CC(=O)O[C@H](CCC1=CC=C(C=C1)O)C[C@@H](CCC2=CC(=C(C=C2)O)O)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all