[2-[6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 11-hydroxytetradecanoate

C39H68O19 — CID 85203260

About [2-[6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 11-hydroxytetradecanoate

[2-[6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 11-hydroxytetradecanoate (PubChem CID 85203260) has the molecular formula C39H68O19 and a molecular weight of 840.95 g/mol. Its IUPAC name is [2-[6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 11-hydroxytetradecanoate.

Molecular Properties

• Compound Name: [2-[6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 11-hydroxytetradecanoate
• PubChem CID: 85203260
• Molecular Formula: C39H68O19
• Molecular Weight: 840.95 g/mol
• Exact Mass: 840.44
• IUPAC Name: [2-[6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 11-hydroxytetradecanoate
• SMILES: CCCC(O)CCCCCCCCCC(=O)OC1C(OC2C(O)OC(COC(C)=O)C(O)C2O)OC(C)C(OC(=O)C(C)C(C)O)C1OC1OC(C)C(O)C(O)C1O
• InChI: InChI=1S/C39H68O19/c1-7-15-24(42)16-13-11-9-8-10-12-14-17-26(43)55-35-34(58-38-31(48)29(46)27(44)21(4)52-38)32(56-36(49)19(2)20(3)40)22(5)53-39(35)57-33-30(47)28(45)25(54-37(33)50)18-51-23(6)41/h19-22,24-25,27-35,37-40,42,44-48,50H,7-18H2,1-6H3
• InChIKey: ILISZMQNBBRTRZ-UHFFFAOYSA-N
• XLogP: -0.16
• TPSA: 286.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.95
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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 [2-[6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 11-hydroxytetradecanoate?

The IUPAC name of [2-[6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 11-hydroxytetradecanoate (CID 85203260) is [2-[6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 11-hydroxytetradecanoate.

What is the SMILES notation for [2-[6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 11-hydroxytetradecanoate?

The canonical SMILES for [2-[6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 11-hydroxytetradecanoate is CCCC(O)CCCCCCCCCC(=O)OC1C(OC2C(O)OC(COC(C)=O)C(O)C2O)OC(C)C(OC(=O)C(C)C(C)O)C1OC1OC(C)C(O)C(O)C1O.

What is the InChIKey of [2-[6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 11-hydroxytetradecanoate?

The InChIKey is ILISZMQNBBRTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68O19/c1-7-15-24(42)16-13-11-9-8-10-12-14-17-26(43)55-35-34(58-38-31(48)29(46)27(44)21(4)52-38)32(56-36(49)19(2)20(3)40)22(5)53-39(35)57-33-30(47)28(45)25(54-37(33)50)18-51-23(6)41/h19-22,24-25,27-35,37-40,42,44-48,50H,7-18H2,1-6H3.

What are the key properties of [2-[6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 11-hydroxytetradecanoate?

[2-[6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 11-hydroxytetradecanoate has a molecular weight of 840.95 g/mol, XLogP of -0.16, 22 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-(acetyloxymethyl)-2,4,5-trihydroxyoxan-3-yl]oxy-5-(3-hydroxy-2-methylbutanoyl)oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 11-hydroxytetradecanoate is sourced from PubChem (CID 85203260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).