Rutin Decaacetate
PubChem CID: 13034804
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| Compound Synonyms | rutin decaacetate, ((2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-(((2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl)oxyoxan-2-yl)methoxy)oxan-3-yl) acetate, [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate, CHEMBL55153, AKOS030491420 |
|---|---|
| Topological Polar Surface Area | 326.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2170.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C47H50O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYDKOLLYPJCLPT-HXSSPYSRSA-N |
| Fcsp3 | 0.4680851063829787 |
| Logs | -5.191 |
| Rotatable Bond Count | 26.0 |
| Logd | 1.354 |
| Compound Name | Rutin Decaacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1030.26 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1030.26 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1030.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.597515980821918 |
| Inchi | InChI=1S/C47H50O26/c1-18-38(65-23(6)52)42(67-25(8)54)44(69-27(10)56)46(60-18)59-17-35-40(66-24(7)53)43(68-26(9)55)45(70-28(11)57)47(72-35)73-41-37(58)36-33(64-22(5)51)15-30(61-19(2)48)16-34(36)71-39(41)29-12-13-31(62-20(3)49)32(14-29)63-21(4)50/h12-16,18,35,38,40,42-47H,17H2,1-11H3/t18-,35+,38-,40+,42+,43-,44+,45+,46+,47-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=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)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Rhamnus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhamnus Cathartica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Rhamnus Crenata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
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FOUND_INto/from Rhamnus Wightii (Plant) Rel Props:Reference: