[(2R,3R)-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] 4-acetyloxybenzoate
PubChem CID: 16179208
Connections displayed (default: 10).
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| Topological Polar Surface Area | 360.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 89.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R)-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] 4-acetyloxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C61H54O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSNAHUHZDLOOJY-BMVCGZRMSA-N |
| Fcsp3 | 0.2950819672131147 |
| Logs | -6.219 |
| Rotatable Bond Count | 30.0 |
| Logd | 1.565 |
| Compound Name | [(2R,3R)-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] 4-acetyloxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1234.28 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1234.28 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1235.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.099603202247188 |
| Inchi | InChI=1S/C61H54O28/c1-25(62)75-40-15-13-37(14-16-40)61(74)88-51-23-42-43(77-27(3)64)24-46(79-29(5)66)53(57(42)89-55(51)38-17-47(80-30(6)67)58(84-34(10)71)48(18-38)81-31(7)68)54-52-44(78-28(4)65)21-41(76-26(2)63)22-45(52)87-56(60(54)86-36(12)73)39-19-49(82-32(8)69)59(85-35(11)72)50(20-39)83-33(9)70/h13-22,24,51,54-56,60H,23H2,1-12H3/t51-,54-,55-,56-,60-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H](C2=C(C=C(C=C2OC(=O)C)OC(=O)C)O[C@@H]1C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)C4=C(C=C(C5=C4O[C@@H]([C@@H](C5)OC(=O)C6=CC=C(C=C6)OC(=O)C)C7=CC(=C(C(=C7)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 7.0 |
| 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