[(2R,3R)-5,7-diacetyloxy-8-[(2R,3R,4R)-5,7-diacetyloxy-3-(3,4,5-triacetyloxybenzoyl)oxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triacetyloxybenzoate
PubChem CID: 16179209
Connections displayed (default: 10).
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| Topological Polar Surface Area | 492.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 114.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R)-5,7-diacetyloxy-8-[(2R,3R,4R)-5,7-diacetyloxy-3-(3,4,5-triacetyloxybenzoyl)oxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triacetyloxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C76H66O38 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNUFDPQNIFVXAU-FHMJLNRNSA-N |
| Fcsp3 | 0.2894736842105263 |
| Logs | -6.818 |
| Rotatable Bond Count | 41.0 |
| Logd | 1.277 |
| Compound Name | [(2R,3R)-5,7-diacetyloxy-8-[(2R,3R,4R)-5,7-diacetyloxy-3-(3,4,5-triacetyloxybenzoyl)oxy-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-triacetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-triacetyloxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1586.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1586.32 |
| Hydrogen Bond Acceptor Count | 38.0 |
| Molecular Weight | 1587.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.80010541052631 |
| Inchi | InChI=1S/C76H66O38/c1-29(77)95-49-25-52(97-31(3)79)64-53(26-49)111-68(46-19-57(101-35(7)83)71(108-42(14)90)58(20-46)102-36(8)84)74(114-76(94)48-23-61(105-39(11)87)73(110-44(16)92)62(24-48)106-40(12)88)66(64)65-54(98-32(4)80)28-51(96-30(2)78)50-27-63(112-75(93)47-21-59(103-37(9)85)72(109-43(15)91)60(22-47)104-38(10)86)67(113-69(50)65)45-17-55(99-33(5)81)70(107-41(13)89)56(18-45)100-34(6)82/h17-26,28,63,66-68,74H,27H2,1-16H3/t63-,66-,67-,68-,74-/m1/s1 |
| Smiles | CC(=O)OC1=CC2=C([C@@H]([C@H]([C@H](O2)C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C4=CC(=C(C(=C4)OC(=O)C)OC(=O)C)OC(=O)C)C5=C(C=C(C6=C5O[C@@H]([C@@H](C6)OC(=O)C7=CC(=C(C(=C7)OC(=O)C)OC(=O)C)OC(=O)C)C8=CC(=C(C(=C8)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=C1)OC(=O)C |
| Nring | 8.0 |
| 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