[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate

C67H128O17S — CID 11217109

About [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate

[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate (PubChem CID 11217109) has the molecular formula C67H128O17S and a molecular weight of 1237.81 g/mol. Its IUPAC name is [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate.

Molecular Properties

• Compound Name: [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate
• PubChem CID: 11217109
• Molecular Formula: C67H128O17S
• Molecular Weight: 1237.81 g/mol
• Exact Mass: 1236.89
• IUPAC Name: [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate
• SMILES: CCCCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)OC1C(OC2OC(CO)C(O)C(O)C2OS(=O)(=O)O)OC(CO)C(O)C1OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H128O17S/c1-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-55(70)53(8)44-51(6)42-49(4)40-48(3)41-50(5)43-52(7)45-54(9)65(75)82-64-62(81-58(71)39-37-35-33-31-29-26-23-21-19-17-15-13-11-2)60(73)57(47-69)80-67(64)83-66-63(84-85(76,77)78)61(74)59(72)56(46-68)79-66/h48-57,59-64,66-70,72-74H,10-47H2,1-9H3,(H,76,77,78)
• InChIKey: HRQDICQPEYMCRI-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 265.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 52
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1237.81
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate?

The IUPAC name of [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate (CID 11217109) is [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate.

What is the SMILES notation for [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate?

The canonical SMILES for [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate is CCCCCCCCCCCCCCCCCC(O)C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)OC1C(OC2OC(CO)C(O)C(O)C2OS(=O)(=O)O)OC(CO)C(O)C1OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate?

The InChIKey is HRQDICQPEYMCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H128O17S/c1-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-55(70)53(8)44-51(6)42-49(4)40-48(3)41-50(5)43-52(7)45-54(9)65(75)82-64-62(81-58(71)39-37-35-33-31-29-26-23-21-19-17-15-13-11-2)60(73)57(47-69)80-67(64)83-66-63(84-85(76,77)78)61(74)59(72)56(46-68)79-66/h48-57,59-64,66-70,72-74H,10-47H2,1-9H3,(H,76,77,78).

What are the key properties of [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate?

[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate has a molecular weight of 1237.81 g/mol, XLogP of 13.43, 52 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-4-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 15-hydroxy-2,4,6,8,10,12,14-heptamethyldotriacontanoate is sourced from PubChem (CID 11217109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).