[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
PubChem CID: 6326147
Connections displayed (default: 10).
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| Topological Polar Surface Area | 478.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -4.1 |
| Is Pains | False |
| Molecular Formula | C52H68O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOKFVZWXVQTQOP-HQYHVVIXSA-N |
| Fcsp3 | 0.6346153846153846 |
| Rotatable Bond Count | 27.0 |
| Compound Name | [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1204.37 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1204.37 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1205.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0774350857142894 |
| Inchi | InChI=1S/C52H68O32/c1-21(56)71-18-30-35(63)43(79-48-39(67)37(65)33(61)27(15-53)75-48)41(69)50(77-30)80-44-42(74-23(3)58)31(19-72-22(2)57)78-51(45(44)81-49-40(68)38(66)34(62)28(16-54)76-49)84-52(20-73-32(60)14-11-24-9-12-26(59)13-10-24)46(36(64)29(17-55)83-52)82-47(70)25-7-5-4-6-8-25/h4-14,27-31,33-46,48-51,53-55,59,61-69H,15-20H2,1-3H3/b14-11+/t27-,28-,29-,30-,31-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,48-,49+,50-,51-,52+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)C)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Amarella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients