(2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid

C39H59NO18 — CID 90664131

About (2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid

(2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid (PubChem CID 90664131) has the molecular formula C39H59NO18 and a molecular weight of 829.89 g/mol. Its IUPAC name is (2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid
• PubChem CID: 90664131
• Molecular Formula: C39H59NO18
• Molecular Weight: 829.89 g/mol
• Exact Mass: 829.37
• IUPAC Name: (2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid
• SMILES: CC(=O)N[C@@H]1[C@H](O[C@H]2C[C@H](C(=O)OC(C)(C)C)[C@@H](C(=O)OC(C)(C)C)C[C@H]2O[C@H](Cc2ccccc2)C(=O)O)O[C@@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C39H59NO18/c1-18(43)40-27-32(56-37-31(47)30(46)28(44)25(16-41)55-37)29(45)26(17-42)54-36(27)53-23-15-21(35(51)58-39(5,6)7)20(34(50)57-38(2,3)4)14-22(23)52-24(33(48)49)13-19-11-9-8-10-12-19/h8-12,20-32,36-37,41-42,44-47H,13-17H2,1-7H3,(H,40,43)(H,48,49)/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29-,30-,31-,32+,36+,37-/m0/s1
• InChIKey: DIFUPEDTVAIMSC-ZRNZZTHASA-N
• XLogP: -1.07
• TPSA: 286.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.89
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid (CID 90664131) is (2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid is CC(=O)N[C@@H]1[C@H](O[C@H]2C[C@H](C(=O)OC(C)(C)C)[C@@H](C(=O)OC(C)(C)C)C[C@H]2O[C@H](Cc2ccccc2)C(=O)O)O[C@@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid?

The InChIKey is DIFUPEDTVAIMSC-ZRNZZTHASA-N. The full InChI is InChI=1S/C39H59NO18/c1-18(43)40-27-32(56-37-31(47)30(46)28(44)25(16-41)55-37)29(45)26(17-42)54-36(27)53-23-15-21(35(51)58-39(5,6)7)20(34(50)57-38(2,3)4)14-22(23)52-24(33(48)49)13-19-11-9-8-10-12-19/h8-12,20-32,36-37,41-42,44-47H,13-17H2,1-7H3,(H,40,43)(H,48,49)/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29-,30-,31-,32+,36+,37-/m0/s1.

What are the key properties of (2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid?

(2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid has a molecular weight of 829.89 g/mol, XLogP of -1.07, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R,2S,4S,5S)-2-[(2R,3S,4R,5R,6S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 90664131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).