[[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(2S)-1-hydroxy-3-oxopropan-2-yl]oxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] acetate
PubChem CID: 162961531
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(2S)-1-hydroxy-3-oxopropan-2-yl]oxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C17H29NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPLRVRFJKJQXLN-IDYUXCMDSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -0.311 |
| Rotatable Bond Count | 10.0 |
| Logd | -2.043 |
| Compound Name | [[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-[(2S)-1-hydroxy-3-oxopropan-2-yl]oxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 455.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 455.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 455.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.4723393999999995 |
| Inchi | InChI=1S/C17H29NO13/c1-6-11(23)14(26)15(17(27-6)28-8(3-19)4-20)30-16-10(18-31-7(2)22)13(25)12(24)9(5-21)29-16/h3,6,8-18,20-21,23-26H,4-5H2,1-2H3/t6-,8+,9+,10+,11-,12+,13+,14+,15+,16+,17-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H](CO)C=O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NOC(=O)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrola Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients