[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate

C60H103NO17 — CID 14374671

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate (PubChem CID 14374671) has the molecular formula C60H103NO17 and a molecular weight of 1110.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate
• PubChem CID: 14374671
• Molecular Formula: C60H103NO17
• Molecular Weight: 1110.47 g/mol
• Exact Mass: 1109.72
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate
• SMILES: CCCCCCCCCCC/C=C/CC(OC(C)=O)C(OC(C)=O)C(CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)C(CCCCCCCCCCCCCCCCCCCC)OC(C)=O
• InChI: InChI=1S/C60H103NO17/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-53(73-46(5)64)59(69)61-51(55(74-47(6)65)52(72-45(4)63)40-38-36-34-32-30-23-21-19-17-15-13-11-2)42-71-60-58(77-50(9)68)57(76-49(8)67)56(75-48(7)66)54(78-60)43-70-44(3)62/h36,38,51-58,60H,10-35,37,39-43H2,1-9H3,(H,61,69)/b38-36+/t51?,52?,53?,54-,55?,56-,57+,58-,60-/m1/s1
• InChIKey: BRNQMDBWGTXFMC-RIIHWBEQSA-N
• XLogP: 11.66
• TPSA: 231.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 46
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.47
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate (CID 14374671) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate is CCCCCCCCCCC/C=C/CC(OC(C)=O)C(OC(C)=O)C(CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)C(CCCCCCCCCCCCCCCCCCCC)OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate?

The InChIKey is BRNQMDBWGTXFMC-RIIHWBEQSA-N. The full InChI is InChI=1S/C60H103NO17/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-53(73-46(5)64)59(69)61-51(55(74-47(6)65)52(72-45(4)63)40-38-36-34-32-30-23-21-19-17-15-13-11-2)42-71-60-58(77-50(9)68)57(76-49(8)67)56(75-48(7)66)54(78-60)43-70-44(3)62/h36,38,51-58,60H,10-35,37,39-43H2,1-9H3,(H,61,69)/b38-36+/t51?,52?,53?,54-,55?,56-,57+,58-,60-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 1110.47 g/mol, XLogP of 11.66, 46 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 14374671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).