[(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-6-[(2R,3R,4R)-3,5,7-triacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID: 16175829
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| Topological Polar Surface Area | 334.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-6-[(2R,3R,4R)-3,5,7-triacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C54H50O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACGKDGAOVNDURV-NWPHWBJNSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.452 |
| Rotatable Bond Count | 27.0 |
| Logd | 1.986 |
| Compound Name | [(2R,3R)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-6-[(2R,3R,4R)-3,5,7-triacetyloxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1114.26 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1114.26 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1115.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.6372016 |
| Inchi | InChI=1S/C54H50O26/c1-21(55)67-35-17-38(68-22(2)56)46-39(18-35)80-50(34-15-43(72-26(6)60)53(77-31(11)65)44(16-34)73-27(7)61)54(78-32(12)66)48(46)47-40(69-23(3)57)20-37-36(51(47)75-29(9)63)19-45(74-28(8)62)49(79-37)33-13-41(70-24(4)58)52(76-30(10)64)42(14-33)71-25(5)59/h13-18,20,45,48-50,54H,19H2,1-12H3/t45-,48-,49-,50-,54-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC2=C(C(=C(C=C2O[C@@H]1C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H]4[C@H]([C@H](OC5=C4C(=CC(=C5)OC(=O)C)OC(=O)C)C6=CC(=C(C(=C6)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erigeron Philadelphicus (Plant) Rel Props:Source_db:cmaup_ingredients