(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C43H72N4O21S — CID 157490969

About (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 157490969) has the molecular formula C43H72N4O21S and a molecular weight of 1013.12 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 157490969
• Molecular Formula: C43H72N4O21S
• Molecular Weight: 1013.12 g/mol
• Exact Mass: 1012.44
• IUPAC Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CCC1CC(C(=O)CCCOCc2cn(C(CO)(COC)COS(=O)(=O)O)nn2)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C43H72N4O21S/c1-5-26-15-27(29(51)12-9-13-62-19-28-17-47(46-45-28)43(20-49,21-61-4)22-63-69(58,59)60)16-30(38(26)68-42-37(55)36(54)34(52)23(2)64-42)66-41-33(44-24(3)50)39(35(53)32(18-48)67-41)65-31(40(56)57)14-25-10-7-6-8-11-25/h17,23,25-27,30-39,41-42,48-49,52-55H,5-16,18-22H2,1-4H3,(H,44,50)(H,56,57)(H,58,59,60)/t23?,26?,27?,30-,31+,32+,33?,34-,35+,36+,37?,38-,39?,41-,42+,43?/m1/s1
• InChIKey: ZVFJVMAQZSXOSR-JFCFVFIESA-N
• XLogP: -1.28
• TPSA: 363.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.12
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 157490969) is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CCC1CC(C(=O)CCCOCc2cn(C(CO)(COC)COS(=O)(=O)O)nn2)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1O[C@@H]1OC(C)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is ZVFJVMAQZSXOSR-JFCFVFIESA-N. The full InChI is InChI=1S/C43H72N4O21S/c1-5-26-15-27(29(51)12-9-13-62-19-28-17-47(46-45-28)43(20-49,21-61-4)22-63-69(58,59)60)16-30(38(26)68-42-37(55)36(54)34(52)23(2)64-42)66-41-33(44-24(3)50)39(35(53)32(18-48)67-41)65-31(40(56)57)14-25-10-7-6-8-11-25/h17,23,25-27,30-39,41-42,48-49,52-55H,5-16,18-22H2,1-4H3,(H,44,50)(H,56,57)(H,58,59,60)/t23?,26?,27?,30-,31+,32+,33?,34-,35+,36+,37?,38-,39?,41-,42+,43?/m1/s1.

What are the key properties of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1013.12 g/mol, XLogP of -1.28, 26 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-3-ethyl-5-[4-[[1-[1-hydroxy-2-(methoxymethyl)-3-sulfooxypropan-2-yl]triazol-4-yl]methoxy]butanoyl]-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 157490969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).