methyl (1S,3S,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-6-[[(1S,3R,4aS,8S,8aS)-5-methoxycarbonyl-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-ethoxy-1-methyl-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
PubChem CID: 145952840
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| Compound Synonyms | CHEMBL4169822, BDBM50279565 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 287.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Inchi Key | LKXCZHYUJQHWDT-MOZNMRQISA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 14.0 |
| Heavy Atom Count | 57.0 |
| Compound Name | methyl (1S,3S,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-6-[[(1S,3R,4aS,8S,8aS)-5-methoxycarbonyl-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-ethoxy-1-methyl-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 822.316 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.316 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 822.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | methyl (1S,3S,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-6-[[(1S,3R,4aS,8S,8aS)-5-methoxycarbonyl-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-3-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-ethoxy-1-methyl-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.5999034000000045 |
| Inchi | InChI=1S/C36H54O21/c1-6-48-21-7-15-17(31(44)46-4)10-51-34(23(15)13(2)52-21)57-36-30(43)28(41)26(39)20(55-36)12-49-22-8-16-18(32(45)47-5)11-50-33(24(16)14(3)53-22)56-35-29(42)27(40)25(38)19(9-37)54-35/h10-11,13-16,19-30,33-43H,6-9,12H2,1-5H3/t13-,14-,15+,16+,19+,20+,21-,22+,23+,24+,25+,26+,27-,28-,29+,30+,33-,34-,35-,36-/m0/s1 |
| Smiles | CCO[C@@H]1C[C@H]2[C@@H]([C@@H](O1)C)[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4C[C@H]5[C@@H]([C@@H](O4)C)[C@@H](OC=C5C(=O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O |
| Xlogp | -2.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C36H54O21 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients