(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C44H69N3O44S2 — CID 156617893

About (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 156617893) has the molecular formula C44H69N3O44S2 and a molecular weight of 1408.15 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 156617893
• Molecular Formula: C44H69N3O44S2
• Molecular Weight: 1408.15 g/mol
• Exact Mass: 1407.27
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6C(=O)O)O[C@@H]5CO)O[C@H]4C(=O)O)O[C@@H]3CO)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C44H69N3O44S2/c1-5(51)45-9-12(52)24(83-42-21(61)15(55)16(56)30(89-42)34(64)65)6(2-48)79-39(9)86-28-18(58)22(62)43(90-32(28)36(68)69)84-26-8(4-50)81-41(11(14(26)54)47-93(76,77)78)88-29-19(59)23(63)44(91-33(29)37(70)71)85-25-7(3-49)80-40(10(13(25)53)46-92(73,74)75)87-27-17(57)20(60)38(72)82-31(27)35(66)67/h6-33,38-44,46-50,52-63,72H,2-4H2,1H3,(H,45,51)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,73,74,75)(H,76,77,78)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33-,38-,39-,40-,41-,42-,43-,44-/m1/s1
• InChIKey: CJBKLGXVCMODPQ-DZBFQJSSSA-N
• XLogP: -16.96
• TPSA: 754.77 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 38
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.15
LogP ≤ 5	-16.96
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 156617893) is (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@H](O)O[C@@H]6C(=O)O)O[C@@H]5CO)O[C@H]4C(=O)O)O[C@@H]3CO)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is CJBKLGXVCMODPQ-DZBFQJSSSA-N. The full InChI is InChI=1S/C44H69N3O44S2/c1-5(51)45-9-12(52)24(83-42-21(61)15(55)16(56)30(89-42)34(64)65)6(2-48)79-39(9)86-28-18(58)22(62)43(90-32(28)36(68)69)84-26-8(4-50)81-41(11(14(26)54)47-93(76,77)78)88-29-19(59)23(63)44(91-33(29)37(70)71)85-25-7(3-49)80-40(10(13(25)53)46-92(73,74)75)87-27-17(57)20(60)38(72)82-31(27)35(66)67/h6-33,38-44,46-50,52-63,72H,2-4H2,1H3,(H,45,51)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,73,74,75)(H,76,77,78)/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33-,38-,39-,40-,41-,42-,43-,44-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1408.15 g/mol, XLogP of -16.96, 24 rotatable bonds, 25 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(sulfoamino)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 156617893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).