[(2R,3S)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-8-[(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: 16175825
Connections displayed (default: 10).
Loading graph...
| 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,3S)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-8-[(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 | YCVWONKOPSUBJP-SJAAIEFLSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -6.738 |
| Rotatable Bond Count | 27.0 |
| Logd | 1.364 |
| Compound Name | [(2R,3S)-5,7-diacetyloxy-2-(3,4,5-triacetyloxyphenyl)-8-[(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(69-23(3)57)46-39(18-35)79-50(34-15-43(73-27(7)61)53(77-31(11)65)44(16-34)74-28(8)62)54(78-32(12)66)48(46)47-40(70-24(4)58)20-37(68-22(2)56)36-19-45(75-29(9)63)49(80-51(36)47)33-13-41(71-25(5)59)52(76-30(10)64)42(14-33)72-26(6)60/h13-18,20,45,48-50,54H,19H2,1-12H3/t45-,48+,49+,50+,54+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC2=C(C(=C(C=C2OC(=O)C)OC(=O)C)[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4)OC(=O)C)OC(=O)C)C5=CC(=C(C(=C5)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]1C6=CC(=C(C(=C6)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 6.0 |
| 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