22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid

C50H86O23 — CID 71474387

About 22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid

22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid (PubChem CID 71474387) has the molecular formula C50H86O23 and a molecular weight of 1055.21 g/mol. Its IUPAC name is 22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid.

Molecular Properties

• Compound Name: 22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
• PubChem CID: 71474387
• Molecular Formula: C50H86O23
• Molecular Weight: 1055.21 g/mol
• Exact Mass: 1054.56
• IUPAC Name: 22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid
• SMILES: CCCCC(CCCC(O)C(O)CCCCCCCCCCCCCCC(O)C(=O)O)OC1OCC(OC(C)=O)C(O)C1OC1OCC(OC(C)=O)C(O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O
• InChI: InChI=1S/C50H86O23/c1-6-7-21-33(22-20-25-35(56)34(55)23-18-16-14-12-10-8-9-11-13-15-17-19-24-36(57)47(62)63)70-49-45(40(58)37(26-65-49)67-30(3)52)73-50-46(41(59)38(27-66-50)68-31(4)53)72-48-43(61)42(60)44(69-32(5)54)39(71-48)28-64-29(2)51/h33-46,48-50,55-61H,6-28H2,1-5H3,(H,62,63)
• InChIKey: YNQVKSBGEUERKX-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 339.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.21
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid?

The IUPAC name of 22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid (CID 71474387) is 22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid.

What is the SMILES notation for 22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid?

The canonical SMILES for 22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid is CCCCC(CCCC(O)C(O)CCCCCCCCCCCCCCC(O)C(=O)O)OC1OCC(OC(C)=O)C(O)C1OC1OCC(OC(C)=O)C(O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(O)C1O.

What is the InChIKey of 22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid?

The InChIKey is YNQVKSBGEUERKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H86O23/c1-6-7-21-33(22-20-25-35(56)34(55)23-18-16-14-12-10-8-9-11-13-15-17-19-24-36(57)47(62)63)70-49-45(40(58)37(26-65-49)67-30(3)52)73-50-46(41(59)38(27-66-50)68-31(4)53)72-48-43(61)42(60)44(69-32(5)54)39(71-48)28-64-29(2)51/h33-46,48-50,55-61H,6-28H2,1-5H3,(H,62,63).

What are the key properties of 22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid?

22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid has a molecular weight of 1055.21 g/mol, XLogP of 2.37, 35 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[5-acetyloxy-3-[5-acetyloxy-3-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,17,18-trihydroxyhexacosanoic acid is sourced from PubChem (CID 71474387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).