5-acetamido-6-[1,2-dihydroxy-3-(2-methylpentanoylamino)propyl]-2,4-dihydroxyoxane-2-carboxylic acid;2,4-dihydroxy-5-(3-methyl-2-oxohexyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C33H58N2O18 — CID 91417666

About 5-acetamido-6-[1,2-dihydroxy-3-(2-methylpentanoylamino)propyl]-2,4-dihydroxyoxane-2-carboxylic acid;2,4-dihydroxy-5-(3-methyl-2-oxohexyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

5-acetamido-6-[1,2-dihydroxy-3-(2-methylpentanoylamino)propyl]-2,4-dihydroxyoxane-2-carboxylic acid;2,4-dihydroxy-5-(3-methyl-2-oxohexyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 91417666) has the molecular formula C33H58N2O18 and a molecular weight of 770.82 g/mol. Its IUPAC name is 5-acetamido-6-[1,2-dihydroxy-3-(2-methylpentanoylamino)propyl]-2,4-dihydroxyoxane-2-carboxylic acid;2,4-dihydroxy-5-(3-methyl-2-oxohexyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-6-[1,2-dihydroxy-3-(2-methylpentanoylamino)propyl]-2,4-dihydroxyoxane-2-carboxylic acid;2,4-dihydroxy-5-(3-methyl-2-oxohexyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 91417666
• Molecular Formula: C33H58N2O18
• Molecular Weight: 770.82 g/mol
• Exact Mass: 770.37
• IUPAC Name: 5-acetamido-6-[1,2-dihydroxy-3-(2-methylpentanoylamino)propyl]-2,4-dihydroxyoxane-2-carboxylic acid;2,4-dihydroxy-5-(3-methyl-2-oxohexyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CCCC(C)C(=O)CC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.CCCC(C)C(=O)NCC(O)C(O)C1OC(O)(C(=O)O)CC(O)C1NC(C)=O
• InChI: InChI=1S/C17H30N2O9.C16H28O9/c1-4-5-8(2)15(24)18-7-11(22)13(23)14-12(19-9(3)20)10(21)6-17(27,28-14)16(25)26;1-3-4-8(2)10(18)5-9-11(19)6-16(24,15(22)23)25-14(9)13(21)12(20)7-17/h8,10-14,21-23,27H,4-7H2,1-3H3,(H,18,24)(H,19,20)(H,25,26);8-9,11-14,17,19-21,24H,3-7H2,1-2H3,(H,22,23)
• InChIKey: IOLZFRRUPJAWDY-UHFFFAOYSA-N
• XLogP: -3.68
• TPSA: 350.40 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.82
LogP ≤ 5	-3.68
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-6-[1,2-dihydroxy-3-(2-methylpentanoylamino)propyl]-2,4-dihydroxyoxane-2-carboxylic acid;2,4-dihydroxy-5-(3-methyl-2-oxohexyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-6-[1,2-dihydroxy-3-(2-methylpentanoylamino)propyl]-2,4-dihydroxyoxane-2-carboxylic acid;2,4-dihydroxy-5-(3-methyl-2-oxohexyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 91417666) is 5-acetamido-6-[1,2-dihydroxy-3-(2-methylpentanoylamino)propyl]-2,4-dihydroxyoxane-2-carboxylic acid;2,4-dihydroxy-5-(3-methyl-2-oxohexyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-6-[1,2-dihydroxy-3-(2-methylpentanoylamino)propyl]-2,4-dihydroxyoxane-2-carboxylic acid;2,4-dihydroxy-5-(3-methyl-2-oxohexyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-6-[1,2-dihydroxy-3-(2-methylpentanoylamino)propyl]-2,4-dihydroxyoxane-2-carboxylic acid;2,4-dihydroxy-5-(3-methyl-2-oxohexyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CCCC(C)C(=O)CC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO.CCCC(C)C(=O)NCC(O)C(O)C1OC(O)(C(=O)O)CC(O)C1NC(C)=O.

What is the InChIKey of 5-acetamido-6-[1,2-dihydroxy-3-(2-methylpentanoylamino)propyl]-2,4-dihydroxyoxane-2-carboxylic acid;2,4-dihydroxy-5-(3-methyl-2-oxohexyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is IOLZFRRUPJAWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O9.C16H28O9/c1-4-5-8(2)15(24)18-7-11(22)13(23)14-12(19-9(3)20)10(21)6-17(27,28-14)16(25)26;1-3-4-8(2)10(18)5-9-11(19)6-16(24,15(22)23)25-14(9)13(21)12(20)7-17/h8,10-14,21-23,27H,4-7H2,1-3H3,(H,18,24)(H,19,20)(H,25,26);8-9,11-14,17,19-21,24H,3-7H2,1-2H3,(H,22,23).

What are the key properties of 5-acetamido-6-[1,2-dihydroxy-3-(2-methylpentanoylamino)propyl]-2,4-dihydroxyoxane-2-carboxylic acid;2,4-dihydroxy-5-(3-methyl-2-oxohexyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

5-acetamido-6-[1,2-dihydroxy-3-(2-methylpentanoylamino)propyl]-2,4-dihydroxyoxane-2-carboxylic acid;2,4-dihydroxy-5-(3-methyl-2-oxohexyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 770.82 g/mol, XLogP of -3.68, 18 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-6-[1,2-dihydroxy-3-(2-methylpentanoylamino)propyl]-2,4-dihydroxyoxane-2-carboxylic acid;2,4-dihydroxy-5-(3-methyl-2-oxohexyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 91417666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).