[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate
PubChem CID: 163093502
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| Topological Polar Surface Area | 272.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C29H32O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTLZRRUHHNDQIU-VDLBPHGSSA-N |
| Fcsp3 | 0.4482758620689655 |
| Logs | -4.238 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.021 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.164 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 652.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8025509043478296 |
| Inchi | InChI=1S/C29H32O17/c1-9-19(35)22(38)24(40)28(42-9)41-8-17-20(36)23(39)27(43-10(2)30)29(45-17)46-26-21(37)18-15(34)6-12(31)7-16(18)44-25(26)11-3-4-13(32)14(33)5-11/h3-7,9,17,19-20,22-24,27-29,31-36,38-40H,8H2,1-2H3/t9-,17+,19+,20-,22-,23-,24+,27+,28+,29-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients