(2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

C26H35N2O30S3-5 — CID 140671871

IUPAC(2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(=O)N[C@H]1[C@@H](OC2[C@@H](C(=O)[O-])O[C@@H](OC3[C@@H](CO)OC(O)[C@H](NS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](O)[C@H]2O)O[C@H](COS(=O)(=O)[O-])C(O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C26H40N2O30S3/c1-5(30)27-10-13(33)16(54-25-12(32)6(31)2-7(52-25)21(36)37)9(4-50-60(44,45)46)53-24(10)56-19-14(34)15(35)26(57-20(19)22(38)39)55-17-8(3-29)51-23(40)11(28-59(41,42)43)18(17)58-61(47,48)49/h2,6,8-20,23-26,28-29,31-35,40H,3-4H2,1H3,(H,27,30)(H,36,37)(H,38,39)(H,41,42,43)(H,44,45,46)(H,47,48,49)/p-5/t6-,8+,9+,10+,11+,12+,13+,14+,15+,16?,17?,18+,19?,20-,23?,24+,25-,26+/m0/s1
InChIKeyANGDFRQQSOSFOS-YWVXBZMQSA-I
MW951.75 g/mol
LogP-12.91
Rot. Bonds17

About (2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate

(2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 140671871) has the molecular formula C26H35N2O30S3-5 and a molecular weight of 951.75 g/mol. Its IUPAC name is (2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name(2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID140671871
Molecular FormulaC26H35N2O30S3-5
Molecular Weight951.75 g/mol
Exact Mass951.05
IUPAC Name(2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(=O)N[C@H]1[C@@H](OC2[C@@H](C(=O)[O-])O[C@@H](OC3[C@@H](CO)OC(O)[C@H](NS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](O)[C@H]2O)O[C@H](COS(=O)(=O)[O-])C(O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C26H40N2O30S3/c1-5(30)27-10-13(33)16(54-25-12(32)6(31)2-7(52-25)21(36)37)9(4-50-60(44,45)46)53-24(10)56-19-14(34)15(35)26(57-20(19)22(38)39)55-17-8(3-29)51-23(40)11(28-59(41,42)43)18(17)58-61(47,48)49/h2,6,8-20,23-26,28-29,31-35,40H,3-4H2,1H3,(H,27,30)(H,36,37)(H,38,39)(H,41,42,43)(H,44,45,46)(H,47,48,49)/p-5/t6-,8+,9+,10+,11+,12+,13+,14+,15+,16?,17?,18+,19?,20-,23?,24+,25-,26+/m0/s1
InChIKeyANGDFRQQSOSFOS-YWVXBZMQSA-I
XLogP-12.91
TPSA517.67 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.75
LogP ≤ 5-12.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Related Compounds

hexasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,3R,4R,5R)-6-hydroxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 11998280
octaazanium;2-[6-[2-carboxylato-6-[4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 172642697
tridecasodium;(2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[[(1R,2S,3R,4R,5S)-3-hydroxy-4-(sulfonatoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-carboxylato-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 52943458
(2R,3R,4S)-2-[(2R,4R,5R,6R)-6-[(2R,4S,5R)-2-carboxylato-4,6-dihydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 140671869
(2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-4-oxidoperoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 140843766
(2R,4S)-3,4-dihydroxy-2-[(3R,4R,6R)-6-hydroxy-2-(hydroxymethyl)-4-oxidoperoxy-5-(sulfonatoamino)oxan-3-yl]oxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 140843776
(2R,3R,4S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 46926233
[(2R,3S,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl sulfate
CID 153279379
pentasodium;(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-5-(sulfonatoamino)-6-[2-(sulfonatoamino)ethoxy]-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
CID 155537182
[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
CID 172638733
2-[3-acetamido-2-[6-[3-acetamido-2-hydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 163151590
heptadecasodium;(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
CID 52918468

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of (2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate (CID 140671871) is (2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for (2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for (2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate is CC(=O)N[C@H]1[C@@H](OC2[C@@H](C(=O)[O-])O[C@@H](OC3[C@@H](CO)OC(O)[C@H](NS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](O)[C@H]2O)O[C@H](COS(=O)(=O)[O-])C(O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is ANGDFRQQSOSFOS-YWVXBZMQSA-I. The full InChI is InChI=1S/C26H40N2O30S3/c1-5(30)27-10-13(33)16(54-25-12(32)6(31)2-7(52-25)21(36)37)9(4-50-60(44,45)46)53-24(10)56-19-14(34)15(35)26(57-20(19)22(38)39)55-17-8(3-29)51-23(40)11(28-59(41,42)43)18(17)58-61(47,48)49/h2,6,8-20,23-26,28-29,31-35,40H,3-4H2,1H3,(H,27,30)(H,36,37)(H,38,39)(H,41,42,43)(H,44,45,46)(H,47,48,49)/p-5/t6-,8+,9+,10+,11+,12+,13+,14+,15+,16?,17?,18+,19?,20-,23?,24+,25-,26+/m0/s1.
What are the key properties of (2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate?
(2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 951.75 g/mol, XLogP of -12.91, 17 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[(2R,4R,5R,6R)-5-acetamido-6-[(2S,4R,5R,6R)-2-carboxylato-4,5-dihydroxy-6-[(2R,4R,5R)-6-hydroxy-2-(hydroxymethyl)-5-(sulfonatoamino)-4-sulfonatooxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 140671871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).