2-[3-acetamido-2-[3-ethyl-5-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C32H55NO13 — CID 155005749

About 2-[3-acetamido-2-[3-ethyl-5-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

2-[3-acetamido-2-[3-ethyl-5-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 155005749) has the molecular formula C32H55NO13 and a molecular weight of 661.79 g/mol. Its IUPAC name is 2-[3-acetamido-2-[3-ethyl-5-methyl-2-(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: 2-[3-acetamido-2-[3-ethyl-5-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 155005749
• Molecular Formula: C32H55NO13
• Molecular Weight: 661.79 g/mol
• Exact Mass: 661.37
• IUPAC Name: 2-[3-acetamido-2-[3-ethyl-5-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CCC1CC(C)CC(OC2OC(CO)C(O)C(OC(CC3CCCCC3)C(=O)O)C2NC(C)=O)C1OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C32H55NO13/c1-5-19-11-15(2)12-20(28(19)46-32-27(39)26(38)24(36)16(3)42-32)44-31-23(33-17(4)35)29(25(37)22(14-34)45-31)43-21(30(40)41)13-18-9-7-6-8-10-18/h15-16,18-29,31-32,34,36-39H,5-14H2,1-4H3,(H,33,35)(H,40,41)
• InChIKey: UMPVUJBWGOFVQS-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 213.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.79
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-2-[3-ethyl-5-methyl-2-(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 2-[3-acetamido-2-[3-ethyl-5-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 155005749) is 2-[3-acetamido-2-[3-ethyl-5-methyl-2-(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 2-[3-acetamido-2-[3-ethyl-5-methyl-2-(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 2-[3-acetamido-2-[3-ethyl-5-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CCC1CC(C)CC(OC2OC(CO)C(O)C(OC(CC3CCCCC3)C(=O)O)C2NC(C)=O)C1OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of 2-[3-acetamido-2-[3-ethyl-5-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is UMPVUJBWGOFVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NO13/c1-5-19-11-15(2)12-20(28(19)46-32-27(39)26(38)24(36)16(3)42-32)44-31-23(33-17(4)35)29(25(37)22(14-34)45-31)43-21(30(40)41)13-18-9-7-6-8-10-18/h15-16,18-29,31-32,34,36-39H,5-14H2,1-4H3,(H,33,35)(H,40,41).

What are the key properties of 2-[3-acetamido-2-[3-ethyl-5-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

2-[3-acetamido-2-[3-ethyl-5-methyl-2-(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 661.79 g/mol, XLogP of 0.43, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetamido-2-[3-ethyl-5-methyl-2-(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 155005749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).