methyl (4S,5E,6S)-5-ethylidene-4-[2-[(1S,2R,3S,4S)-3-(hydroxymethyl)-4-[(2S)-1-hydroxypropan-2-yl]-2-methylcyclopentyl]oxy-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 162974806
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | OTVVDTZVAXPEMI-DEDXPKGASA-N |
| Fcsp3 | 0.7777777777777778 |
| Rotatable Bond Count | 12.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | methyl (4S,5E,6S)-5-ethylidene-4-[2-[(1S,2R,3S,4S)-3-(hydroxymethyl)-4-[(2S)-1-hydroxypropan-2-yl]-2-methylcyclopentyl]oxy-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 | 574.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.263 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 574.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (4S,5E,6S)-5-ethylidene-4-[2-[(1S,2R,3S,4S)-3-(hydroxymethyl)-4-[(2S)-1-hydroxypropan-2-yl]-2-methylcyclopentyl]oxy-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -2.131844000000002 |
| Inchi | InChI=1S/C27H42O13/c1-5-14-16(7-21(31)38-19-6-15(12(2)8-28)17(9-29)13(19)3)18(25(35)36-4)11-37-26(14)40-27-24(34)23(33)22(32)20(10-30)39-27/h5,11-13,15-17,19-20,22-24,26-30,32-34H,6-10H2,1-4H3/b14-5+/t12-,13-,15+,16+,17-,19+,20-,22-,23+,24-,26+,27+/m1/s1 |
| Smiles | C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)O[C@H]3C[C@H]([C@@H]([C@H]3C)CO)[C@H](C)CO |
| Xlogp | -0.8 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C27H42O13 |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Succirubra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients