[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate

C62H108N2O16 — CID 162895988

About [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate (PubChem CID 162895988) has the molecular formula C62H108N2O16 and a molecular weight of 1137.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate
• PubChem CID: 162895988
• Molecular Formula: C62H108N2O16
• Molecular Weight: 1137.54 g/mol
• Exact Mass: 1136.77
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate
• SMILES: CCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@H](CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)[C@H](OC(C)=O)[C@H](C/C=C/CCCCCCCCCCC(C)C)OC(C)=O
• InChI: InChI=1S/C62H108N2O16/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-33-36-39-42-55(76-49(7)68)61(72)64-53(43-74-62-57(63-46(4)65)60(79-52(10)71)59(78-51(9)70)56(80-62)44-73-47(5)66)58(77-50(8)69)54(75-48(6)67)41-38-35-32-29-27-24-25-28-31-34-37-40-45(2)3/h35,38,45,53-60,62H,11-34,36-37,39-44H2,1-10H3,(H,63,65)(H,64,72)/b38-35+/t53-,54+,55-,56-,57-,58+,59-,60-,62+/m1/s1
• InChIKey: FQRQLRKTEDCYOS-KNSBVRSESA-N
• XLogP: 11.87
• TPSA: 234.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 47
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.54
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate (CID 162895988) is [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate is CCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)C(=O)N[C@H](CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O)[C@H](OC(C)=O)[C@H](C/C=C/CCCCCCCCCCC(C)C)OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate?

The InChIKey is FQRQLRKTEDCYOS-KNSBVRSESA-N. The full InChI is InChI=1S/C62H108N2O16/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-26-30-33-36-39-42-55(76-49(7)68)61(72)64-53(43-74-62-57(63-46(4)65)60(79-52(10)71)59(78-51(9)70)56(80-62)44-73-47(5)66)58(77-50(8)69)54(75-48(6)67)41-38-35-32-29-27-24-25-28-31-34-37-40-45(2)3/h35,38,45,53-60,62H,11-34,36-37,39-44H2,1-10H3,(H,63,65)(H,64,72)/b38-35+/t53-,54+,55-,56-,57-,58+,59-,60-,62+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 1137.54 g/mol, XLogP of 11.87, 47 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162895988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).