3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide

C23H41NO13 — CID 20816011

About 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide (PubChem CID 20816011) has the molecular formula C23H41NO13 and a molecular weight of 539.58 g/mol. Its IUPAC name is 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide.

Molecular Properties

• Compound Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide
• PubChem CID: 20816011
• Molecular Formula: C23H41NO13
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.26
• IUPAC Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide
• SMILES: CC(=O)C(NC(=O)C(C)C(C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)C
• InChI: InChI=1S/C23H41NO13/c1-8(2)14(10(4)27)24-21(33)9(3)11(5)34-23-20(18(31)16(29)13(7-26)36-23)37-22-19(32)17(30)15(28)12(6-25)35-22/h8-9,11-20,22-23,25-26,28-32H,6-7H2,1-5H3,(H,24,33)
• InChIKey: OJZYTUZGIHZTPR-UHFFFAOYSA-N
• XLogP: -3.62
• TPSA: 224.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide?

The IUPAC name of 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide (CID 20816011) is 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide.

What is the SMILES notation for 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide?

The canonical SMILES for 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide is CC(=O)C(NC(=O)C(C)C(C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)C.

What is the InChIKey of 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide?

The InChIKey is OJZYTUZGIHZTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO13/c1-8(2)14(10(4)27)24-21(33)9(3)11(5)34-23-20(18(31)16(29)13(7-26)36-23)37-22-19(32)17(30)15(28)12(6-25)35-22/h8-9,11-20,22-23,25-26,28-32H,6-7H2,1-5H3,(H,24,33).

What are the key properties of 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide?

3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide has a molecular weight of 539.58 g/mol, XLogP of -3.62, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methyl-N-(2-methyl-4-oxopentan-3-yl)butanamide is sourced from PubChem (CID 20816011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).