5-[5-[3-hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid

C58H104O28 — CID 154812605

About 5-[5-[3-hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid

5-[5-[3-hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid (PubChem CID 154812605) has the molecular formula C58H104O28 and a molecular weight of 1249.44 g/mol. Its IUPAC name is 5-[5-[3-hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid.

Molecular Properties

• Compound Name: 5-[5-[3-hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
• PubChem CID: 154812605
• Molecular Formula: C58H104O28
• Molecular Weight: 1249.44 g/mol
• Exact Mass: 1248.67
• IUPAC Name: 5-[5-[3-hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
• SMILES: CCCCCC(CC(O)CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC(=O)CC(O)CC(CCCCC)OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C58H104O28/c1-5-9-13-17-34(78-44(66)24-33(63)22-35(18-14-10-6-2)81-56-53(75)50(72)47(69)40(29-59)84-56)21-32(62)23-45(67)79-37(20-16-12-8-4)26-39(83-58-55(77)52(74)49(71)42(31-61)86-58)28-46(68)80-36(19-15-11-7-3)25-38(27-43(64)65)82-57-54(76)51(73)48(70)41(30-60)85-57/h32-42,47-63,69-77H,5-31H2,1-4H3,(H,64,65)
• InChIKey: DXKIYFYDJGEVJY-UHFFFAOYSA-N
• XLogP: -0.47
• TPSA: 454.80 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 44
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.44
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

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 5-[5-[3-hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?

The IUPAC name of 5-[5-[3-hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid (CID 154812605) is 5-[5-[3-hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid.

What is the SMILES notation for 5-[5-[3-hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?

The canonical SMILES for 5-[5-[3-hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid is CCCCCC(CC(O)CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC(=O)CC(O)CC(CCCCC)OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of 5-[5-[3-hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?

The InChIKey is DXKIYFYDJGEVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H104O28/c1-5-9-13-17-34(78-44(66)24-33(63)22-35(18-14-10-6-2)81-56-53(75)50(72)47(69)40(29-59)84-56)21-32(62)23-45(67)79-37(20-16-12-8-4)26-39(83-58-55(77)52(74)49(71)42(31-61)86-58)28-46(68)80-36(19-15-11-7-3)25-38(27-43(64)65)82-57-54(76)51(73)48(70)41(30-60)85-57/h32-42,47-63,69-77H,5-31H2,1-4H3,(H,64,65).

What are the key properties of 5-[5-[3-hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid?

5-[5-[3-hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid has a molecular weight of 1249.44 g/mol, XLogP of -0.47, 44 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-hydroxy-5-[3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid is sourced from PubChem (CID 154812605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).