[(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate

C94H170O26 — CID 162813143

About [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate

[(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate (PubChem CID 162813143) has the molecular formula C94H170O26 and a molecular weight of 1716.37 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
• PubChem CID: 162813143
• Molecular Formula: C94H170O26
• Molecular Weight: 1716.37 g/mol
• Exact Mass: 1715.20
• IUPAC Name: [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O[C@H]3[C@@H]4OC(=O)CCCCCCCCC[C@@H](CCCCC)O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O[C@@H](O[C@H]3C)[C@H]4O)O[C@@H](C)[C@@H]2O[C@H]2O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C94H170O26/c1-9-13-17-20-23-26-29-32-35-38-43-48-54-60-71(95)107-64-70-76(100)77(101)80(104)91(113-70)120-88-85(117-90-81(105)79(103)83(66(6)109-90)114-72(96)61-55-49-44-39-36-33-30-27-24-21-18-14-10-2)68(8)111-94(89(88)116-74(98)63-57-50-45-40-37-34-31-28-25-22-19-15-11-3)118-84-67(7)110-92-82(106)86(84)115-73(97)62-56-51-46-41-42-47-53-59-69(58-52-16-12-4)112-93-87(119-92)78(102)75(99)65(5)108-93/h65-70,75-94,99-106H,9-64H2,1-8H3/t65-,66+,67+,68+,69-,70+,75-,76+,77-,78+,79+,80+,81+,82+,83+,84-,85+,86-,87-,88-,89+,90-,91-,92-,93+,94-/m1/s1
• InChIKey: TYAAGEZQWLYLTK-BVKZOXNWSA-N
• XLogP: 16.33
• TPSA: 359.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 56
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1716.37
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

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 [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate?

The IUPAC name of [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate (CID 162813143) is [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate.

What is the SMILES notation for [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate?

The canonical SMILES for [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@H]1O[C@H](O[C@H]2[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O[C@H]3[C@@H]4OC(=O)CCCCCCCCC[C@@H](CCCCC)O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O[C@@H](O[C@H]3C)[C@H]4O)O[C@@H](C)[C@@H]2O[C@H]2O[C@@H](C)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate?

The InChIKey is TYAAGEZQWLYLTK-BVKZOXNWSA-N. The full InChI is InChI=1S/C94H170O26/c1-9-13-17-20-23-26-29-32-35-38-43-48-54-60-71(95)107-64-70-76(100)77(101)80(104)91(113-70)120-88-85(117-90-81(105)79(103)83(66(6)109-90)114-72(96)61-55-49-44-39-36-33-30-27-24-21-18-14-10-2)68(8)111-94(89(88)116-74(98)63-57-50-45-40-37-34-31-28-25-22-19-15-11-3)118-84-67(7)110-92-82(106)86(84)115-73(97)62-56-51-46-41-42-47-53-59-69(58-52-16-12-4)112-93-87(119-92)78(102)75(99)65(5)108-93/h65-70,75-94,99-106H,9-64H2,1-8H3/t65-,66+,67+,68+,69-,70+,75-,76+,77-,78+,79+,80+,81+,82+,83+,84-,85+,86-,87-,88-,89+,90-,91-,92-,93+,94-/m1/s1.

What are the key properties of [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate?

[(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate has a molecular weight of 1716.37 g/mol, XLogP of 16.33, 56 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-6-[(2S,3S,4R,5S,6R)-5-hexadecanoyloxy-3-[(2R,3S,4S,5R,6S)-5-hexadecanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-6-[[(1R,3R,4S,5S,6R,8R,10R,22R,23R,24S,26S)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate is sourced from PubChem (CID 162813143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).