[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 101273956
Connections displayed (default: 10).
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| Topological Polar Surface Area | 371.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C41H44O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVVBJHNIZHTFRE-HAZKLMNYSA-N |
| Fcsp3 | 0.4146341463414634 |
| Logs | -2.029 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.709 |
| Compound Name | [(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 904.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 904.227 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 904.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.219011000000005 |
| Inchi | InChI=1S/C41H44O23/c1-14-28(50)32(54)33(55)39(58-14)59-17-10-22(47)27-24(11-17)60-35(16-4-6-19(44)21(46)9-16)37(31(27)53)63-41-38(29(51)23(48)13-57-41)64-40-34(56)36(30(52)25(12-42)61-40)62-26(49)7-3-15-2-5-18(43)20(45)8-15/h2-11,14,23,25,28-30,32-34,36,38-48,50-52,54-56H,12-13H2,1H3/b7-3+/t14-,23+,25+,28-,29-,30+,32+,33+,34+,36-,38+,39-,40-,41-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oxytropis Myriophylla (Plant) Rel Props:Source_db:cmaup_ingredients