methyl (4R,5E,6S)-5-(2-hydroxyethylidene)-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 14158097
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (4R,5E,6S)-5-(2-hydroxyethylidene)-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C18H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJOVYMALVBUVMI-AEMHHXIQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.1 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.315 |
| Compound Name | methyl (4R,5E,6S)-5-(2-hydroxyethylidene)-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.08704280000000053 |
| Inchi | InChI=1S/C18H26O12/c1-26-12(21)5-9-8(3-4-19)17(28-7-10(9)16(25)27-2)30-18-15(24)14(23)13(22)11(6-20)29-18/h3,7,9,11,13-15,17-20,22-24H,4-6H2,1-2H3/b8-3+/t9-,11-,13-,14+,15-,17+,18+/m1/s1 |
| Smiles | COC(=O)C[C@H]\1C(=CO[C@H](/C1=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients