22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid

C51H92O21 — CID 71474493

About 22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid

22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid (PubChem CID 71474493) has the molecular formula C51H92O21 and a molecular weight of 1041.28 g/mol. Its IUPAC name is 22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid.

Molecular Properties

• Compound Name: 22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid
• PubChem CID: 71474493
• Molecular Formula: C51H92O21
• Molecular Weight: 1041.28 g/mol
• Exact Mass: 1040.61
• IUPAC Name: 22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid
• SMILES: CCCCCCC(CCCC(O)C(O)CCCCCCCCCCCCCCC(O)C(=O)O)OC1OCC(O)C(O)C1OC1OCC(OC(C)=O)C(O)C1OC1OC(COC(=O)CC(C)C)C(O)C(O)C1O
• InChI: InChI=1S/C51H92O21/c1-5-6-7-18-22-33(23-21-26-35(54)34(53)24-19-16-14-12-10-8-9-11-13-15-17-20-25-36(55)48(63)64)69-50-46(41(58)37(56)28-66-50)72-51-47(43(60)39(30-67-51)68-32(4)52)71-49-45(62)44(61)42(59)38(70-49)29-65-40(57)27-31(2)3/h31,33-39,41-47,49-51,53-56,58-62H,5-30H2,1-4H3,(H,63,64)
• InChIKey: XULRBEXQFWSSIQ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 327.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.28
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid?

The IUPAC name of 22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid (CID 71474493) is 22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid.

What is the SMILES notation for 22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid?

The canonical SMILES for 22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid is CCCCCCC(CCCC(O)C(O)CCCCCCCCCCCCCCC(O)C(=O)O)OC1OCC(O)C(O)C1OC1OCC(OC(C)=O)C(O)C1OC1OC(COC(=O)CC(C)C)C(O)C(O)C1O.

What is the InChIKey of 22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid?

The InChIKey is XULRBEXQFWSSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H92O21/c1-5-6-7-18-22-33(23-21-26-35(54)34(53)24-19-16-14-12-10-8-9-11-13-15-17-20-25-36(55)48(63)64)69-50-46(41(58)37(56)28-66-50)72-51-47(43(60)39(30-67-51)68-32(4)52)71-49-45(62)44(61)42(59)38(70-49)29-65-40(57)27-31(2)3/h31,33-39,41-47,49-51,53-56,58-62H,5-30H2,1-4H3,(H,63,64).

What are the key properties of 22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid?

22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid has a molecular weight of 1041.28 g/mol, XLogP of 3.04, 37 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-[5-acetyloxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(3-methylbutanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,17,18-trihydroxyoctacosanoic acid is sourced from PubChem (CID 71474493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).