[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate

C50H84N2O17 — CID 24763407

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 24763407) has the molecular formula C50H84N2O17 and a molecular weight of 985.22 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 24763407
• Molecular Formula: C50H84N2O17
• Molecular Weight: 985.22 g/mol
• Exact Mass: 984.58
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H](C)[C@@H](CCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](COC(C)=O)NC(C)=O)OC(C)=O
• InChI: InChI=1S/C50H84N2O17/c1-33(51-34(2)53)44(64-38(6)57)29-25-22-18-20-24-28-42(61)27-23-19-16-14-12-10-11-13-15-17-21-26-30-45(43(52-35(3)54)31-62-36(4)55)68-50-49(67-41(9)60)48(66-40(8)59)47(65-39(7)58)46(69-50)32-63-37(5)56/h33,43-50H,10-32H2,1-9H3,(H,51,53)(H,52,54)/t33-,43-,44-,45-,46-,47+,48+,49-,50-/m1/s1
• InChIKey: ZHKNJNDKXVQSOK-NARMMJECSA-N
• XLogP: 6.74
• TPSA: 251.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.22
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate (CID 24763407) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)N[C@H](C)[C@@H](CCCCCCCC(=O)CCCCCCCCCCCCCC[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](COC(C)=O)NC(C)=O)OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is ZHKNJNDKXVQSOK-NARMMJECSA-N. The full InChI is InChI=1S/C50H84N2O17/c1-33(51-34(2)53)44(64-38(6)57)29-25-22-18-20-24-28-42(61)27-23-19-16-14-12-10-11-13-15-17-21-26-30-45(43(52-35(3)54)31-62-36(4)55)68-50-49(67-41(9)60)48(66-40(8)59)47(65-39(7)58)46(69-50)32-63-37(5)56/h33,43-50H,10-32H2,1-9H3,(H,51,53)(H,52,54)/t33-,43-,44-,45-,46-,47+,48+,49-,50-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 985.22 g/mol, XLogP of 6.74, 37 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,26R,27R)-2,27-diacetamido-1,26-diacetyloxy-18-oxooctacosan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 24763407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).