(4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

C39H59N3O30 — CID 91857231

About (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

(4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 91857231) has the molecular formula C39H59N3O30 and a molecular weight of 1049.89 g/mol. Its IUPAC name is (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 91857231
• Molecular Formula: C39H59N3O30
• Molecular Weight: 1049.89 g/mol
• Exact Mass: 1049.32
• IUPAC Name: (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](OC(C)=O)[C@@H](CO)O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](OC(C)=O)[C@H](O)CO)O3)O2)OC(O)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C39H59N3O30/c1-13(48)40-25-17(52)5-37(64,34(58)59)70-32(25)29(66-15(3)50)21(9-44)68-39(36(62)63)7-19(54)27(42-24(57)12-47)33(72-39)30(67-16(4)51)22(10-45)69-38(35(60)61)6-18(53)26(41-23(56)11-46)31(71-38)28(20(55)8-43)65-14(2)49/h17-22,25-33,43-47,52-55,64H,5-12H2,1-4H3,(H,40,48)(H,41,56)(H,42,57)(H,58,59)(H,60,61)(H,62,63)/t17-,18-,19-,20+,21+,22+,25+,26+,27+,28+,29+,30+,31+,32+,33+,37?,38+,39+/m0/s1
• InChIKey: BSILKXCHVBYHPW-CWRBWUHDSA-N
• XLogP: -9.87
• TPSA: 526.55 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.89
LogP ≤ 5	-9.87
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (CID 91857231) is (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](OC(C)=O)[C@@H](CO)O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](OC(C)=O)[C@H](O)CO)O3)O2)OC(O)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is BSILKXCHVBYHPW-CWRBWUHDSA-N. The full InChI is InChI=1S/C39H59N3O30/c1-13(48)40-25-17(52)5-37(64,34(58)59)70-32(25)29(66-15(3)50)21(9-44)68-39(36(62)63)7-19(54)27(42-24(57)12-47)33(72-39)30(67-16(4)51)22(10-45)69-38(35(60)61)6-18(53)26(41-23(56)11-46)31(71-38)28(20(55)8-43)65-14(2)49/h17-22,25-33,43-47,52-55,64H,5-12H2,1-4H3,(H,40,48)(H,41,56)(H,42,57)(H,58,59)(H,60,61)(H,62,63)/t17-,18-,19-,20+,21+,22+,25+,26+,27+,28+,29+,30+,31+,32+,33+,37?,38+,39+/m0/s1.

What are the key properties of (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?

(4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1049.89 g/mol, XLogP of -9.87, 24 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1S,2R)-1-acetyloxy-2-[(2S,4S,5R,6R)-6-[(1R,2R)-1-acetyloxy-2,3-dihydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxan-2-yl]oxy-3-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91857231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).