methyl (2S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID: 22524494
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| Topological Polar Surface Area | 176.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 987.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (2S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C25H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQVQOVDNWBXCHM-KWRJFAHYSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 16.0 |
| Compound Name | methyl (2S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.179 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 556.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 556.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3163054000000023 |
| Inchi | InChI=1S/C25H32O14/c1-7-16-17(8-9-26)18(23(31)32-6)10-34-24(16)39-25-22(37-15(5)30)21(36-14(4)29)20(35-13(3)28)19(38-25)11-33-12(2)27/h7,9-10,16-17,19-22,24-25H,1,8,11H2,2-6H3/t16?,17?,19-,20-,21-,22-,24+,25+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C(C(C(=CO2)C(=O)OC)CC=O)C=C)OC(=O)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients