(2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C26H42O31S4 — CID 58630999

IUPAC(2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(OSOOO)[C@H]1O[C@@H](O[C@@H]2C(C)O[C@@H](OC[C@H]3C(CO[C@@H]4OC(C(=O)O)=C[C@@H](O)C4O)[C@@H](O)OC(COS(=O)(=O)O)[C@H]3O)C(OSOOO)[C@H]2OS(=O)(=O)O)C(O)[C@H]1O
InChIInChI=1S/C26H42O31S4/c1-7-19(50-25-17(31)16(30)18(49-25)8(2)51-58-56-54-35)20(53-61(40,41)42)21(52-59-57-55-36)26(46-7)44-4-9-10(23(34)47-13(14(9)28)6-45-60(37,38)39)5-43-24-15(29)11(27)3-12(48-24)22(32)33/h3,7-11,13-21,23-31,34-36H,4-6H2,1-2H3,(H,32,33)(H,37,38,39)(H,40,41,42)/t7?,8?,9-,10?,11+,13?,14-,15?,16+,17?,18+,19+,20-,21?,23-,24+,25-,26+/m0/s1
InChIKeyMNAZNHNORIHYQZ-GKHVTNCISA-N
MW978.86 g/mol
LogP-4.28
Rot. Bonds23

About (2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 58630999) has the molecular formula C26H42O31S4 and a molecular weight of 978.86 g/mol. Its IUPAC name is (2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID58630999
Molecular FormulaC26H42O31S4
Molecular Weight978.86 g/mol
Exact Mass978.06
IUPAC Name(2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCC(OSOOO)[C@H]1O[C@@H](O[C@@H]2C(C)O[C@@H](OC[C@H]3C(CO[C@@H]4OC(C(=O)O)=C[C@@H](O)C4O)[C@@H](O)OC(COS(=O)(=O)O)[C@H]3O)C(OSOOO)[C@H]2OS(=O)(=O)O)C(O)[C@H]1O
InChIInChI=1S/C26H42O31S4/c1-7-19(50-25-17(31)16(30)18(49-25)8(2)51-58-56-54-35)20(53-61(40,41)42)21(52-59-57-55-36)26(46-7)44-4-9-10(23(34)47-13(14(9)28)6-45-60(37,38)39)5-43-24-15(29)11(27)3-12(48-24)22(32)33/h3,7-11,13-21,23-31,34-36H,4-6H2,1-2H3,(H,32,33)(H,37,38,39)(H,40,41,42)/t7?,8?,9-,10?,11+,13?,14-,15?,16+,17?,18+,19+,20-,21?,23-,24+,25-,26+/m0/s1
InChIKeyMNAZNHNORIHYQZ-GKHVTNCISA-N
XLogP-4.28
TPSA446.33 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.86
LogP ≤ 5-4.28
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Related Compounds

(2S,4R)-2-[[(2R,4R,5S)-2,5-dihydroxy-4-[[(2S,4S,5R)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxymethyl]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 91393402
(2R,3S)-2-[[(3R,5R)-4-[[(2S,3R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 59076447
2-[[2-[[2-carboxy-6-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxymethyl]-4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[2,5-dihydroxy-4-[(4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl)methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;2-[[4-[(3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl)methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 160928430
(2R,3S)-5-[[(2S,3S,5S)-3-[[(2R,3S)-6-carboxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-2-yl]oxymethyl]-4-[[(2S,3S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]-2-[[(3S,5S)-4-[[(2S,3S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3S)-2-[[(3S,5S)-2,5-dihydroxy-4-[[(2S,3R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]methoxymethyl]-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid;(2R,3S)-2-[[(3S,5S)-4-[[(2S,3S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]methoxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 160871989
(2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-3,5-dihydroxy-6-[[(5S)-5-hydroxy-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]oxan-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 148571139
(2R)-2-[[(5R)-4-[[(2R,5S)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 59886204
(2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 157185934
(2R,4R)-2-[[(2S,4R,5S)-2-[[(3S,4R,6R)-2-carboxy-6-[[(4R,5S)-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 89253906
(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 95562957
(2R,3R,4S)-2-[(3R,4R,5R,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 10280407
(2R,4S)-2-[(3R,4R)-5-amino-6-hydroxy-2-(sulfooxymethyl)-4-(trioxidanyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 157353973
(2R,3R,4S)-2-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 11489905

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 58630999) is (2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(OSOOO)[C@H]1O[C@@H](O[C@@H]2C(C)O[C@@H](OC[C@H]3C(CO[C@@H]4OC(C(=O)O)=C[C@@H](O)C4O)[C@@H](O)OC(COS(=O)(=O)O)[C@H]3O)C(OSOOO)[C@H]2OS(=O)(=O)O)C(O)[C@H]1O.
What is the InChIKey of (2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is MNAZNHNORIHYQZ-GKHVTNCISA-N. The full InChI is InChI=1S/C26H42O31S4/c1-7-19(50-25-17(31)16(30)18(49-25)8(2)51-58-56-54-35)20(53-61(40,41)42)21(52-59-57-55-36)26(46-7)44-4-9-10(23(34)47-13(14(9)28)6-45-60(37,38)39)5-43-24-15(29)11(27)3-12(48-24)22(32)33/h3,7-11,13-21,23-31,34-36H,4-6H2,1-2H3,(H,32,33)(H,37,38,39)(H,40,41,42)/t7?,8?,9-,10?,11+,13?,14-,15?,16+,17?,18+,19+,20-,21?,23-,24+,25-,26+/m0/s1.
What are the key properties of (2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 978.86 g/mol, XLogP of -4.28, 23 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[[(2S,4R,5S)-4-[[(2R,4S,5R)-5-[(2S,4R,5S)-3,4-dihydroxy-5-[1-(trioxidanylsulfanyloxy)ethyl]oxolan-2-yl]oxy-6-methyl-4-sulfooxy-3-(trioxidanylsulfanyloxy)oxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 58630999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).