[2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate
PubChem CID: 71717399
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| Compound Synonyms | CHEMBL2316618 |
|---|---|
| Topological Polar Surface Area | 230.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C27H28O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWFAUYRWNZUFAQ-MUZBHQQFSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -2.498 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.263 |
| Compound Name | [2-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl (1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.148 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 576.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4543287658536617 |
| Inchi | InChI=1S/C27H28O14/c28-15-6-8-17(14(10-15)11-39-26(36)27(37)19(30)9-7-16(29)23(27)34)40-25-22(33)21(32)20(31)18(41-25)12-38-24(35)13-4-2-1-3-5-13/h1-10,18-23,25,28,30-34,37H,11-12H2/t18-,19-,20-,21+,22-,23+,25-,27-/m1/s1 |
| Smiles | C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)O)COC(=O)[C@]4([C@@H](C=CC(=O)[C@@H]4O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Flacourtia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all