[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate
PubChem CID: 163189397
Connections displayed (default: 10).
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| Topological Polar Surface Area | 285.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C42H46O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZFJZQVONDNVJB-ZKDJHHBPSA-N |
| Fcsp3 | 0.4047619047619047 |
| Logs | -4.349 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.189 |
| Compound Name | [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-2-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 870.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 870.258 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 870.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.777902645161292 |
| Inchi | InChI=1S/C42H46O20/c1-17(11-20-12-26(54-5)30(46)27(13-20)55-6)40(52)60-36-18(2)57-41(35(51)34(36)50)62-39-33(49)31(47)28(16-56-19(3)43)59-42(39)61-38-32(48)29-24(45)14-22(44)15-25(29)58-37(38)21-7-9-23(53-4)10-8-21/h7-15,18,28,31,33-36,39,41-42,44-47,49-51H,16H2,1-6H3/b17-11+/t18-,28+,31+,33-,34-,35+,36-,39+,41-,42-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)OC)COC(=O)C)O)O)O)O)OC(=O)/C(=C/C6=CC(=C(C(=C6)OC)O)OC)/C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients