(3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid

C40H72O18 — CID 163066284

About (3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid

(3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid (PubChem CID 163066284) has the molecular formula C40H72O18 and a molecular weight of 841.00 g/mol. Its IUPAC name is (3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid.

Molecular Properties

• Compound Name: (3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid
• PubChem CID: 163066284
• Molecular Formula: C40H72O18
• Molecular Weight: 841.00 g/mol
• Exact Mass: 840.47
• IUPAC Name: (3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid
• SMILES: CCCCCCCCCCCCCCCC[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OC[C@@H](C[C@H](CC(=O)O)OC(C)=O)OC(C)=O
• InChI: InChI=1S/C40H72O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(52-24-29(55-26(3)44)19-28(20-32(45)46)54-25(2)43)23-53-39-37(51)35(49)38(31(22-42)57-39)58-40-36(50)34(48)33(47)30(21-41)56-40/h27-31,33-42,47-51H,4-24H2,1-3H3,(H,45,46)/t27-,28+,29+,30+,31+,33+,34-,35+,36+,37+,38-,39+,40-/m0/s1
• InChIKey: WIFHEYKYJBMJBE-TZKZFWLYSA-N
• XLogP: 1.61
• TPSA: 277.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 31
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.00
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid?

The IUPAC name of (3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid (CID 163066284) is (3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid.

What is the SMILES notation for (3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid?

The canonical SMILES for (3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid is CCCCCCCCCCCCCCCC[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OC[C@@H](C[C@H](CC(=O)O)OC(C)=O)OC(C)=O.

What is the InChIKey of (3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid?

The InChIKey is WIFHEYKYJBMJBE-TZKZFWLYSA-N. The full InChI is InChI=1S/C40H72O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(52-24-29(55-26(3)44)19-28(20-32(45)46)54-25(2)43)23-53-39-37(51)35(49)38(31(22-42)57-39)58-40-36(50)34(48)33(47)30(21-41)56-40/h27-31,33-42,47-51H,4-24H2,1-3H3,(H,45,46)/t27-,28+,29+,30+,31+,33+,34-,35+,36+,37+,38-,39+,40-/m0/s1.

What are the key properties of (3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid?

(3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid has a molecular weight of 841.00 g/mol, XLogP of 1.61, 31 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-3,5-diacetyloxy-6-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yl]oxyhexanoic acid is sourced from PubChem (CID 163066284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).