[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
PubChem CID: 101616452
Connections displayed (default: 10).
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| Topological Polar Surface Area | 272.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C35H36O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEJBQAKFBPGCJC-YGGCYOLSSA-N |
| Fcsp3 | 0.3714285714285714 |
| Logs | -3.771 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.61 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.195 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 728.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6768441230769255 |
| Inchi | InChI=1S/C35H36O17/c1-47-20-11-21-24(18(39)10-19(49-21)14-2-6-16(37)7-3-14)28(42)25(20)32-33(30(44)26(40)22(12-36)50-32)52-35-31(45)29(43)27(41)23(51-35)13-48-34(46)15-4-8-17(38)9-5-15/h2-11,22-23,26-27,29-33,35-38,40-45H,12-13H2,1H3/t22-,23-,26-,27-,29+,30+,31-,32+,33-,35+/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC=C(C=C6)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients