(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,3R,4S,5S,6R)-6-[[2-carboxy-6-(1,3-dihydroxy-2-sulfooxypropyl)-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid

C34H56N2O32S — CID 91850699

About (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,3R,4S,5S,6R)-6-[[2-carboxy-6-(1,3-dihydroxy-2-sulfooxypropyl)-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid

(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,3R,4S,5S,6R)-6-[[2-carboxy-6-(1,3-dihydroxy-2-sulfooxypropyl)-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid (PubChem CID 91850699) has the molecular formula C34H56N2O32S and a molecular weight of 1036.87 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,3R,4S,5S,6R)-6-[[2-carboxy-6-(1,3-dihydroxy-2-sulfooxypropyl)-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,3R,4S,5S,6R)-6-[[2-carboxy-6-(1,3-dihydroxy-2-sulfooxypropyl)-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
• PubChem CID: 91850699
• Molecular Formula: C34H56N2O32S
• Molecular Weight: 1036.87 g/mol
• Exact Mass: 1036.25
• IUPAC Name: (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,3R,4S,5S,6R)-6-[[2-carboxy-6-(1,3-dihydroxy-2-sulfooxypropyl)-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
• SMILES: O=C(CO)NC1C(O)CC(OC[C@H]2O[C@H](O[C@H](CO)[C@@H](O)[C@@H]3O[C@@](OC[C@H]4O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4O)(C(=O)O)C[C@H](O)[C@H]3NC(=O)CO)[C@H](O)[C@@H](O)[C@@H]2O)(C(=O)O)OC1C(O)C(CO)OS(=O)(=O)O
• InChI: InChI=1S/C34H56N2O32S/c37-3-11(21(47)27-17(35-15(43)5-39)9(41)1-33(66-27,31(54)55)61-7-13-19(45)23(49)25(51)29(53)63-13)64-30-26(52)24(50)20(46)14(65-30)8-62-34(32(56)57)2-10(42)18(36-16(44)6-40)28(67-34)22(48)12(4-38)68-69(58,59)60/h9-14,17-30,37-42,45-53H,1-8H2,(H,35,43)(H,36,44)(H,54,55)(H,56,57)(H,58,59,60)/t9-,10?,11+,12?,13+,14+,17+,18?,19+,20+,21+,22?,23-,24-,25+,26+,27+,28?,29+,30-,33+,34?/m0/s1
• InChIKey: NHZIWAHOGPRIMJ-KMQCSFGBSA-N
• XLogP: -13.28
• TPSA: 564.46 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.87
LogP ≤ 5	-13.28
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,3R,4S,5S,6R)-6-[[2-carboxy-6-(1,3-dihydroxy-2-sulfooxypropyl)-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,3R,4S,5S,6R)-6-[[2-carboxy-6-(1,3-dihydroxy-2-sulfooxypropyl)-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid (CID 91850699) is (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,3R,4S,5S,6R)-6-[[2-carboxy-6-(1,3-dihydroxy-2-sulfooxypropyl)-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,3R,4S,5S,6R)-6-[[2-carboxy-6-(1,3-dihydroxy-2-sulfooxypropyl)-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,3R,4S,5S,6R)-6-[[2-carboxy-6-(1,3-dihydroxy-2-sulfooxypropyl)-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid is O=C(CO)NC1C(O)CC(OC[C@H]2O[C@H](O[C@H](CO)[C@@H](O)[C@@H]3O[C@@](OC[C@H]4O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]4O)(C(=O)O)C[C@H](O)[C@H]3NC(=O)CO)[C@H](O)[C@@H](O)[C@@H]2O)(C(=O)O)OC1C(O)C(CO)OS(=O)(=O)O.

What is the InChIKey of (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,3R,4S,5S,6R)-6-[[2-carboxy-6-(1,3-dihydroxy-2-sulfooxypropyl)-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid?

The InChIKey is NHZIWAHOGPRIMJ-KMQCSFGBSA-N. The full InChI is InChI=1S/C34H56N2O32S/c37-3-11(21(47)27-17(35-15(43)5-39)9(41)1-33(66-27,31(54)55)61-7-13-19(45)23(49)25(51)29(53)63-13)64-30-26(52)24(50)20(46)14(65-30)8-62-34(32(56)57)2-10(42)18(36-16(44)6-40)28(67-34)22(48)12(4-38)68-69(58,59)60/h9-14,17-30,37-42,45-53H,1-8H2,(H,35,43)(H,36,44)(H,54,55)(H,56,57)(H,58,59,60)/t9-,10?,11+,12?,13+,14+,17+,18?,19+,20+,21+,22?,23-,24-,25+,26+,27+,28?,29+,30-,33+,34?/m0/s1.

What are the key properties of (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,3R,4S,5S,6R)-6-[[2-carboxy-6-(1,3-dihydroxy-2-sulfooxypropyl)-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,3R,4S,5S,6R)-6-[[2-carboxy-6-(1,3-dihydroxy-2-sulfooxypropyl)-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid has a molecular weight of 1036.87 g/mol, XLogP of -13.28, 22 rotatable bonds, 20 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,3R,4S,5S,6R)-6-[[2-carboxy-6-(1,3-dihydroxy-2-sulfooxypropyl)-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 91850699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).