[(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] 3,4,5-triacetyloxybenzoate
PubChem CID: 16179206
Connections displayed (default: 10).
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| Topological Polar Surface Area | 413.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 97.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2920.0 |
| 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] 3,4,5-triacetyloxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C65H58O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIROHVIWMDGOFO-SWXIRCDVSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -1.179 |
| Rotatable Bond Count | 34.0 |
| Logd | 0.789 |
| 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] 3,4,5-triacetyloxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1350.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1350.29 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1351.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.219677379381437 |
| Inchi | InChI=1S/C65H58O32/c1-25(66)81-42-21-45(83-27(3)68)55-46(22-42)95-59(40-17-50(87-31(7)72)62(92-36(12)77)51(18-40)88-32(8)73)64(94-38(14)79)57(55)56-47(84-28(4)69)24-44(82-26(2)67)43-23-54(96-65(80)41-19-52(89-33(9)74)63(93-37(13)78)53(20-41)90-34(10)75)58(97-60(43)56)39-15-48(85-29(5)70)61(91-35(11)76)49(16-39)86-30(6)71/h15-22,24,54,57-59,64H,23H2,1-14H3/t54-,57-,58-,59-,64-/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)OC(=O)C)OC(=O)C)C7=CC(=C(C(=C7)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 1.0 |
| 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