3-cyclohexyl-2-[2-[3-ethyl-5-methoxycarbonyl-2-(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 123705383

About 3-cyclohexyl-2-[2-[3-ethyl-5-methoxycarbonyl-2-(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

3-cyclohexyl-2-[2-[3-ethyl-5-methoxycarbonyl-2-(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 123705383) has the molecular formula C33H52F3NO15 and a molecular weight of 759.76 g/mol. Its IUPAC name is 3-cyclohexyl-2-[2-[3-ethyl-5-methoxycarbonyl-2-(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: 3-cyclohexyl-2-[2-[3-ethyl-5-methoxycarbonyl-2-(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: 123705383
• Molecular Formula: C33H52F3NO15
• Molecular Weight: 759.76 g/mol
• Exact Mass: 759.33
• IUPAC Name: 3-cyclohexyl-2-[2-[3-ethyl-5-methoxycarbonyl-2-(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)CC(OC2OC(CO)C(O)C(OC(CC3CCCCC3)C(=O)O)C2NC(=O)C(F)(F)F)C1OC1OC(C)C(O)C(O)C1O
• 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)
• InChIKey: CBRZUTFPQDAEKJ-UHFFFAOYSA-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 3-cyclohexyl-2-[2-[3-ethyl-5-methoxycarbonyl-2-(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 3-cyclohexyl-2-[2-[3-ethyl-5-methoxycarbonyl-2-(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 123705383) is 3-cyclohexyl-2-[2-[3-ethyl-5-methoxycarbonyl-2-(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 3-cyclohexyl-2-[2-[3-ethyl-5-methoxycarbonyl-2-(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 3-cyclohexyl-2-[2-[3-ethyl-5-methoxycarbonyl-2-(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)CC(OC2OC(CO)C(O)C(OC(CC3CCCCC3)C(=O)O)C2NC(=O)C(F)(F)F)C1OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of 3-cyclohexyl-2-[2-[3-ethyl-5-methoxycarbonyl-2-(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-UHFFFAOYSA-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).

What are the key properties of 3-cyclohexyl-2-[2-[3-ethyl-5-methoxycarbonyl-2-(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?

3-cyclohexyl-2-[2-[3-ethyl-5-methoxycarbonyl-2-(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 3-cyclohexyl-2-[2-[3-ethyl-5-methoxycarbonyl-2-(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 123705383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).