(2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid

C21H36O18 — CID 171123032

IUPAC(2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid
SMILESCO[C@H]1[C@H]([C@H](O)[C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@](O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C21H36O18/c1-34-15-6(24)2-21(33,20(31)32)39-16(15)10(26)7(25)5-35-19-17(12(28)9(4-23)37-19)38-18-14(30)13(29)11(27)8(3-22)36-18/h6-19,22-30,33H,2-5H2,1H3,(H,31,32)/t6-,7+,8+,9+,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,21+/m0/s1
InChIKeyQWACFVGQNXAEMS-PLSZANTKSA-N
MW576.50 g/mol
LogP-7.07
Rot. Bonds11

About (2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid

(2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid (PubChem CID 171123032) has the molecular formula C21H36O18 and a molecular weight of 576.50 g/mol. Its IUPAC name is (2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid
PubChem CID171123032
Molecular FormulaC21H36O18
Molecular Weight576.50 g/mol
Exact Mass576.19
IUPAC Name(2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid
SMILESCO[C@H]1[C@H]([C@H](O)[C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@](O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C21H36O18/c1-34-15-6(24)2-21(33,20(31)32)39-16(15)10(26)7(25)5-35-19-17(12(28)9(4-23)37-19)38-18-14(30)13(29)11(27)8(3-22)36-18/h6-19,22-30,33H,2-5H2,1H3,(H,31,32)/t6-,7+,8+,9+,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,21+/m0/s1
InChIKeyQWACFVGQNXAEMS-PLSZANTKSA-N
XLogP-7.07
TPSA294.98 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 5-7.07
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Analyze (2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3-hydroxy-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid
CID 91852085
(2S,4S,5R,6R)-6-[(1R,2R)-2,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 102275217
(2R,4R,5R)-5-[(2S,4S,5S)-4-[(2S,4R,5R)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 59520608
(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 102145406
(4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 91858869
(2S,4S,5R,6R)-2,4-dihydroxy-5-[[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 102275227
(2S,4R,5R,6R)-5-[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-amino-5-[(2S,3R,4R,5S,6R)-3-amino-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-hydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 171123529
(4R,5R,6R)-5-[(2R,3S,4S,5S,6R)-6-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 91849927
(2R,4R,5R,6R)-5-[(2S,3S,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 91851902
6-[2-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1-hydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 163181669
(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-methoxyoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163050257
(4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-5-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2,4-dihydroxyoxane-2-carboxylic acid
CID 171122156

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid (CID 171123032) is (2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid is CO[C@H]1[C@H]([C@H](O)[C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@@](O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid?
The InChIKey is QWACFVGQNXAEMS-PLSZANTKSA-N. The full InChI is InChI=1S/C21H36O18/c1-34-15-6(24)2-21(33,20(31)32)39-16(15)10(26)7(25)5-35-19-17(12(28)9(4-23)37-19)38-18-14(30)13(29)11(27)8(3-22)36-18/h6-19,22-30,33H,2-5H2,1H3,(H,31,32)/t6-,7+,8+,9+,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,21+/m0/s1.
What are the key properties of (2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid?
(2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid has a molecular weight of 576.50 g/mol, XLogP of -7.07, 11 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6S)-6-[(1R,2R)-1,2-dihydroxy-3-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxypropyl]-2,4-dihydroxy-5-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 171123032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).