(2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid

C25H41NO42S7 — CID 71719100

IUPAC(2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
SMILESCO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]4O[C@H](C(=O)O)C[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C25H41NO42S7/c1-55-24-19(68-75(52,53)54)17(67-74(49,50)51)13(8(60-24)4-57-71(40,41)42)62-25-16(66-73(46,47)48)11(29)15(18(64-25)21(32)33)63-22-9(26-69(34,35)36)14(65-72(43,44)45)12(7(59-22)3-56-70(37,38)39)61-23-10(28)5(27)2-6(58-23)20(30)31/h5-19,22-29H,2-4H2,1H3,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19+,22+,23+,24-,25-/m0/s1
InChIKeyXFXCDPCGFJKKFD-FNTWDQQGSA-N
MW1252.04 g/mol
LogP-9.52
Rot. Bonds25

About (2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid

(2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 71719100) has the molecular formula C25H41NO42S7 and a molecular weight of 1252.04 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
PubChem CID71719100
Molecular FormulaC25H41NO42S7
Molecular Weight1252.04 g/mol
Exact Mass1250.91
IUPAC Name(2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
SMILESCO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]4O[C@H](C(=O)O)C[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C25H41NO42S7/c1-55-24-19(68-75(52,53)54)17(67-74(49,50)51)13(8(60-24)4-57-71(40,41)42)62-25-16(66-73(46,47)48)11(29)15(18(64-25)21(32)33)63-22-9(26-69(34,35)36)14(65-72(43,44)45)12(7(59-22)3-56-70(37,38)39)61-23-10(28)5(27)2-6(58-23)20(30)31/h5-19,22-29H,2-4H2,1H3,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19+,22+,23+,24-,25-/m0/s1
InChIKeyXFXCDPCGFJKKFD-FNTWDQQGSA-N
XLogP-9.52
TPSA657.13 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.04
LogP ≤ 5-9.52
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid (CID 71719100) is (2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid is CO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]4O[C@H](C(=O)O)C[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O.
What is the InChIKey of (2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid?
The InChIKey is XFXCDPCGFJKKFD-FNTWDQQGSA-N. The full InChI is InChI=1S/C25H41NO42S7/c1-55-24-19(68-75(52,53)54)17(67-74(49,50)51)13(8(60-24)4-57-71(40,41)42)62-25-16(66-73(46,47)48)11(29)15(18(64-25)21(32)33)63-22-9(26-69(34,35)36)14(65-72(43,44)45)12(7(59-22)3-56-70(37,38)39)61-23-10(28)5(27)2-6(58-23)20(30)31/h5-19,22-29H,2-4H2,1H3,(H,30,31)(H,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19+,22+,23+,24-,25-/m0/s1.
What are the key properties of (2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid?
(2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 1252.04 g/mol, XLogP of -9.52, 25 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,6S)-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 71719100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).