[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate

C82H154O18S — CID 91666360

About [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate

[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate (PubChem CID 91666360) has the molecular formula C82H154O18S and a molecular weight of 1460.18 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate
• PubChem CID: 91666360
• Molecular Formula: C82H154O18S
• Molecular Weight: 1460.18 g/mol
• Exact Mass: 1459.09
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C82H154O18S/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-71(83)93-67-69-75(87)77(89)79(100-101(90,91)92)81(95-69)99-82-80(98-74(86)66-62-58-54-50-45-39-32-28-24-20-16-12-8-4)78(97-73(85)65-61-57-53-49-46-42-38-35-31-27-23-19-15-11-7-3)76(88)70(96-82)68-94-72(84)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h69-70,75-82,87-89H,5-68H2,1-4H3,(H,90,91,92)/t69-,70-,75-,76-,77+,78+,79-,80-,81-,82-/m1/s1
• InChIKey: DFRNWNHASOQNJG-ORLFPALOSA-N
• XLogP: 20.90
• TPSA: 257.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 72
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.18
LogP ≤ 5	20.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate (CID 91666360) is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)[C@H](OS(=O)(=O)O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate?

The InChIKey is DFRNWNHASOQNJG-ORLFPALOSA-N. The full InChI is InChI=1S/C82H154O18S/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-71(83)93-67-69-75(87)77(89)79(100-101(90,91)92)81(95-69)99-82-80(98-74(86)66-62-58-54-50-45-39-32-28-24-20-16-12-8-4)78(97-73(85)65-61-57-53-49-46-42-38-35-31-27-23-19-15-11-7-3)76(88)70(96-82)68-94-72(84)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h69-70,75-82,87-89H,5-68H2,1-4H3,(H,90,91,92)/t69-,70-,75-,76-,77+,78+,79-,80-,81-,82-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate?

[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate has a molecular weight of 1460.18 g/mol, XLogP of 20.90, 72 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-3-hexadecanoyloxy-5-hydroxy-4-octadecanoyloxy-6-(octadecanoyloxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-5-sulfooxyoxan-2-yl]methyl octadecanoate is sourced from PubChem (CID 91666360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).