[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate
PubChem CID: 21676310
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| Compound Synonyms | CHEMBL505646 |
|---|---|
| Topological Polar Surface Area | 363.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2510.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C55H64O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMJWWUJWFIGESI-GSAJJTMASA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -5.115 |
| Rotatable Bond Count | 30.0 |
| Logd | 1.66 |
| Compound Name | [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-2-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1204.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1204.35 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1205.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.699333517647056 |
| Inchi | InChI=1S/C55H64O30/c1-21-42(74-25(5)58)47(76-27(7)60)51(80-31(11)64)54(71-21)84-43-22(2)70-53(50(79-30(10)63)48(43)77-28(8)61)69-20-39-45(75-26(6)59)49(78-29(9)62)52(81-32(12)65)55(83-39)85-46-41(66)40-37(73-24(4)57)18-34(67-13)19-38(40)82-44(46)33-15-16-35(72-23(3)56)36(17-33)68-14/h15-19,21-22,39,42-43,45,47-55H,20H2,1-14H3/t21-,22-,39+,42-,43-,45-,47+,48+,49-,50+,51+,52+,53+,54-,55-/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)OC(=O)C)C5=CC(=C(C=C5)OC(=O)C)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhamnus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all