(2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R)-3-ethyl-5-methoxycarbonyl-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]oxypropanoic acid

C33H52F3NO15 — CID 118031074

About (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R)-3-ethyl-5-methoxycarbonyl-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]oxypropanoic acid

(2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R)-3-ethyl-5-methoxycarbonyl-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]oxypropanoic acid (PubChem CID 118031074) has the molecular formula C33H52F3NO15 and a molecular weight of 759.76 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R)-3-ethyl-5-methoxycarbonyl-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R)-3-ethyl-5-methoxycarbonyl-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]oxypropanoic acid
• PubChem CID: 118031074
• Molecular Formula: C33H52F3NO15
• Molecular Weight: 759.76 g/mol
• Exact Mass: 759.33
• IUPAC Name: (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R)-3-ethyl-5-methoxycarbonyl-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]oxypropanoic acid
• SMILES: CCC1CC(C(=O)OC)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(=O)C(F)(F)F)C1OC1O[C@@H](C)C(O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C33H52F3NO15/c1-4-16-11-17(29(45)47-3)12-18(26(16)52-31-25(42)24(41)22(39)14(2)48-31)50-30-21(37-32(46)33(34,35)36)27(23(40)20(13-38)51-30)49-19(28(43)44)10-15-8-6-5-7-9-15/h14-27,30-31,38-42H,4-13H2,1-3H3,(H,37,46)(H,43,44)/t14-,16?,17?,18+,19-,20-,21?,22?,23-,24-,25-,26?,27?,30+,31?/m0/s1
• InChIKey: CBRZUTFPQDAEKJ-VBVQHCOZSA-N
• XLogP: 0.13
• TPSA: 240.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.76
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R)-3-ethyl-5-methoxycarbonyl-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]oxypropanoic acid?

The IUPAC name of (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R)-3-ethyl-5-methoxycarbonyl-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]oxypropanoic acid (CID 118031074) is (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R)-3-ethyl-5-methoxycarbonyl-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]oxypropanoic acid.

What is the SMILES notation for (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R)-3-ethyl-5-methoxycarbonyl-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]oxypropanoic acid?

The canonical SMILES for (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R)-3-ethyl-5-methoxycarbonyl-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]oxypropanoic acid is CCC1CC(C(=O)OC)C[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(=O)C(F)(F)F)C1OC1O[C@@H](C)C(O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R)-3-ethyl-5-methoxycarbonyl-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]oxypropanoic acid?

The InChIKey is CBRZUTFPQDAEKJ-VBVQHCOZSA-N. The full InChI is InChI=1S/C33H52F3NO15/c1-4-16-11-17(29(45)47-3)12-18(26(16)52-31-25(42)24(41)22(39)14(2)48-31)50-30-21(37-32(46)33(34,35)36)27(23(40)20(13-38)51-30)49-19(28(43)44)10-15-8-6-5-7-9-15/h14-27,30-31,38-42H,4-13H2,1-3H3,(H,37,46)(H,43,44)/t14-,16?,17?,18+,19-,20-,21?,22?,23-,24-,25-,26?,27?,30+,31?/m0/s1.

What are the key properties of (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R)-3-ethyl-5-methoxycarbonyl-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]oxypropanoic acid?

(2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R)-3-ethyl-5-methoxycarbonyl-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]oxypropanoic acid has a molecular weight of 759.76 g/mol, XLogP of 0.13, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclohexyl-2-[(2R,5R,6S)-2-[(1R)-3-ethyl-5-methoxycarbonyl-2-[(3S,4S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2,2,2-trifluoroacetyl)amino]oxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 118031074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).