11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid

C46H82O24 — CID 14284699

About 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid

11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid (PubChem CID 14284699) has the molecular formula C46H82O24 and a molecular weight of 1019.14 g/mol. Its IUPAC name is 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid.

Molecular Properties

• Compound Name: 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
• PubChem CID: 14284699
• Molecular Formula: C46H82O24
• Molecular Weight: 1019.14 g/mol
• Exact Mass: 1018.52
• IUPAC Name: 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
• SMILES: CCCCCC(CCCCCCCCCC(=O)O)OC1OC(C)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O
• InChI: InChI=1S/C46H82O24/c1-6-7-13-16-24(17-14-11-9-8-10-12-15-18-26(48)49)65-46-41(32(55)28(51)21(3)62-46)70-43-36(59)33(56)38(22(4)63-43)67-45-37(60)40(69-44-35(58)31(54)29(52)25(19-47)66-44)39(23(5)64-45)68-42-34(57)30(53)27(50)20(2)61-42/h20-25,27-47,50-60H,6-19H2,1-5H3,(H,48,49)
• InChIKey: RMSDLBJXDTYRAX-UHFFFAOYSA-N
• XLogP: -2.25
• TPSA: 372.36 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.14
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid?

The IUPAC name of 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid (CID 14284699) is 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid.

What is the SMILES notation for 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid?

The canonical SMILES for 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid is CCCCCC(CCCCCCCCCC(=O)O)OC1OC(C)C(O)C(O)C1OC1OC(C)C(OC2OC(C)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O.

What is the InChIKey of 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid?

The InChIKey is RMSDLBJXDTYRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H82O24/c1-6-7-13-16-24(17-14-11-9-8-10-12-15-18-26(48)49)65-46-41(32(55)28(51)21(3)62-46)70-43-36(59)33(56)38(22(4)63-43)67-45-37(60)40(69-44-35(58)31(54)29(52)25(19-47)66-44)39(23(5)64-45)68-42-34(57)30(53)27(50)20(2)61-42/h20-25,27-47,50-60H,6-19H2,1-5H3,(H,48,49).

What are the key properties of 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid?

11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid has a molecular weight of 1019.14 g/mol, XLogP of -2.25, 25 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[3,4-dihydroxy-5-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid is sourced from PubChem (CID 14284699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).