(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 11968449
Connections displayed (default: 10).
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| Topological Polar Surface Area | 328.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -4.0 |
| Molecular Formula | C33H44O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APXGDZYQLQRTPZ-QWNJFFDHSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -1.633 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.545 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6R)-6-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 760.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 760.243 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 760.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6287561698113264 |
| Inchi | InChI=1S/C33H44O20/c1-10-21(39)23(41)26(44)32(48-10)53-30-19(8-34)51-31(28(46)25(30)43)47-9-20-22(40)24(42)27(45)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-6,10,18-46H,7-9H2,1H3/t10-,18?,19+,20+,21-,22+,23+,24-,25+,26+,27+,28+,29?,30+,31+,32-,33+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4CC5=C(C=C(C=C5OC4C6=CC(=C(C=C6)O)O)O)O)O)O)O)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients