[(2R,3S)-5,7-diacetyloxy-2-(3,5-diacetyloxy-4-methoxyphenyl)-8-[(2R,3S,4S)-3,5,7-triacetyloxy-2-(3,5-diacetyloxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID: 162902693
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| Topological Polar Surface Area | 300.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S)-5,7-diacetyloxy-2-(3,5-diacetyloxy-4-methoxyphenyl)-8-[(2R,3S,4S)-3,5,7-triacetyloxy-2-(3,5-diacetyloxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C52H50O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPFQSZOOQQSBSY-LPYGWVKFSA-N |
| Fcsp3 | 0.3461538461538461 |
| Rotatable Bond Count | 25.0 |
| Compound Name | [(2R,3S)-5,7-diacetyloxy-2-(3,5-diacetyloxy-4-methoxyphenyl)-8-[(2R,3S,4S)-3,5,7-triacetyloxy-2-(3,5-diacetyloxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1058.27 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1058.27 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1058.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.704461810526316 |
| Inchi | InChI=1S/C52H50O24/c1-21(53)65-33-17-36(67-23(3)55)44-37(18-33)75-48(32-15-41(71-27(7)59)51(64-12)42(16-32)72-28(8)60)52(74-30(10)62)46(44)45-38(68-24(4)56)20-35(66-22(2)54)34-19-43(73-29(9)61)47(76-49(34)45)31-13-39(69-25(5)57)50(63-11)40(14-31)70-26(6)58/h13-18,20,43,46-48,52H,19H2,1-12H3/t43-,46-,47+,48+,52-/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)OC(=O)C)OC(=O)C)O[C@@H]1C6=CC(=C(C(=C6)OC(=O)C)OC)OC(=O)C |
| 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