(2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-6-methyloxane-3,4-dicarbaldehyde
PubChem CID: 6325461
Connections displayed (default: 10).
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| Topological Polar Surface Area | 298.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-6-methyloxane-3,4-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C35H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMCDMWNGGJEBPI-QYSPSZETSA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -3.192 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.141 |
| Compound Name | (2S,3S,4S,5S,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-6-methyloxane-3,4-dicarbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 764.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 764.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6094124592592594 |
| Inchi | InChI=1S/C35H40O19/c1-12-28(52-32-23(42)22-19(41)7-16(40)8-20(22)50-30(32)14-3-5-15(39)6-4-14)17(9-36)18(10-37)34(49-12)54-31-21(11-38)51-35(27(46)25(31)44)53-29-13(2)48-33(47)26(45)24(29)43/h3-10,12-13,17-18,21,24-29,31,33-35,38-41,43-47H,11H2,1-2H3/t12-,13-,17-,18+,21+,24-,25+,26+,27+,28+,29-,31+,33+,34-,35-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)C)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)C=O)C=O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lysimachia Christinae (Plant) Rel Props:Source_db:cmaup_ingredients