methyl (1S,3S,4aS,8S,8aS)-8-[(2S,3R,4S,5R,6R)-4-[[(1S,3S,4aS,8S,8aS)-5-methoxycarbonyl-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-3-yl]oxy]-3,5-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: 145956686
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4160655, BDBM50279553 |
|---|---|
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | methyl (1S,3S,4aS,8S,8aS)-8-[(2S,3R,4S,5R,6R)-4-[[(1S,3S,4aS,8S,8aS)-5-methoxycarbonyl-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-3-yl]oxy]-3,5-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 | -1.6 |
| Molecular Formula | C35H52O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVUWCGLUFOPCBF-INBOMUIKSA-N |
| Fcsp3 | 0.8285714285714286 |
| Logs | -3.082 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.288 |
| Compound Name | methyl (1S,3S,4aS,8S,8aS)-8-[(2S,3R,4S,5R,6R)-4-[[(1S,3S,4aS,8S,8aS)-5-methoxycarbonyl-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-3-yl]oxy]-3,5-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 | 792.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 792.305 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 792.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9741422000000037 |
| Inchi | InChI=1S/C35H52O20/c1-12-22-15(7-20(44-4)49-12)17(30(42)45-5)10-48-33(22)55-35-28(41)29(25(38)19(9-36)52-35)53-21-8-16-18(31(43)46-6)11-47-32(23(16)13(2)50-21)54-34-27(40)26(39)24(37)14(3)51-34/h10-16,19-29,32-41H,7-9H2,1-6H3/t12-,13-,14+,15+,16+,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[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)C)O)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