methyl (1S,3R,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-3-[[(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]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxy-1-methyl-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
PubChem CID: 145959802
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| Compound Synonyms | CHEMBL4164481, BDBM50279552 |
|---|---|
| Topological Polar Surface Area | 287.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | methyl (1S,3R,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-3-[[(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]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxy-1-methyl-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT38 |
| Xlogp | -2.1 |
| Molecular Formula | C35H52O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLWBZMLPBZRTKE-QLUPERJSSA-N |
| Fcsp3 | 0.8285714285714286 |
| Logs | -2.314 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.937 |
| Compound Name | methyl (1S,3R,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-3-[[(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]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxy-1-methyl-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 808.3 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 808.3 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 808.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6923360000000027 |
| Inchi | InChI=1S/C35H52O21/c1-12-22-14(6-20(45-3)50-12)16(30(43)46-4)10-49-33(22)56-35-29(27(41)25(39)19(9-37)53-35)54-21-7-15-17(31(44)47-5)11-48-32(23(15)13(2)51-21)55-34-28(42)26(40)24(38)18(8-36)52-34/h10-15,18-29,32-42H,6-9H2,1-5H3/t12-,13-,14+,15+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,32-,33-,34-,35-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@@H](O1)OC)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[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)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients