(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C30H51N3O37S4 — CID 91861963

About (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 91861963) has the molecular formula C30H51N3O37S4 and a molecular weight of 1173.99 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 91861963
• Molecular Formula: C30H51N3O37S4
• Molecular Weight: 1173.99 g/mol
• Exact Mass: 1173.11
• IUPAC Name: (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: N[C@@H]1[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)O)[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)O)[C@H]3N)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1O
• InChI: InChI=1S/C30H51N3O37S4/c31-7-18(69-73(53,54)55)16(4(1-34)60-26(7)46)63-29-14(40)12(38)20(22(67-29)24(42)43)65-27-8(32)19(70-74(56,57)58)17(5(2-35)61-27)64-30-15(41)13(39)21(23(68-30)25(44)45)66-28-9(33-71(47,48)49)11(37)10(36)6(62-28)3-59-72(50,51)52/h4-23,26-30,33-41,46H,1-3,31-32H2,(H,42,43)(H,44,45)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22-,23+,26+,27-,28-,29-,30-/m1/s1
• InChIKey: YQQBIKYXHZRKHA-IXJALNBDSA-N
• XLogP: -12.93
• TPSA: 648.98 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 33
• Rotatable Bonds: 21
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.99
LogP ≤ 5	-12.93
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 91861963) is (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is N[C@@H]1[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]5NS(=O)(=O)O)[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)O)[C@H]3N)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1O.

What is the InChIKey of (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is YQQBIKYXHZRKHA-IXJALNBDSA-N. The full InChI is InChI=1S/C30H51N3O37S4/c31-7-18(69-73(53,54)55)16(4(1-34)60-26(7)46)63-29-14(40)12(38)20(22(67-29)24(42)43)65-27-8(32)19(70-74(56,57)58)17(5(2-35)61-27)64-30-15(41)13(39)21(23(68-30)25(44)45)66-28-9(33-71(47,48)49)11(37)10(36)6(62-28)3-59-72(50,51)52/h4-23,26-30,33-41,46H,1-3,31-32H2,(H,42,43)(H,44,45)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22-,23+,26+,27-,28-,29-,30-/m1/s1.

What are the key properties of (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1173.99 g/mol, XLogP of -12.93, 21 rotatable bonds, 18 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91861963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).