[(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate

C41H66N4O22 — CID 167207800

About [(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate (PubChem CID 167207800) has the molecular formula C41H66N4O22 and a molecular weight of 966.98 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate
• PubChem CID: 167207800
• Molecular Formula: C41H66N4O22
• Molecular Weight: 966.98 g/mol
• Exact Mass: 966.42
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@H](OCCCCCNC(=O)OCC(O)COC(=O)NCCCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C41H66N4O22/c1-22(46)45-33-37(65-28(7)52)35(63-26(5)50)31(21-59-24(3)48)67-39(33)57-17-13-9-11-15-44-41(55)61-19-29(53)18-60-40(54)43-14-10-8-12-16-56-38-32(42)36(64-27(6)51)34(62-25(4)49)30(66-38)20-58-23(2)47/h29-39,53H,8-21,42H2,1-7H3,(H,43,54)(H,44,55)(H,45,46)/t29?,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-/m1/s1
• InChIKey: ZRODGNKGXNSRGZ-PHQJDBLASA-N
• XLogP: -0.69
• TPSA: 346.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.98
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

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,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate (CID 167207800) is [(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](OCCCCCNC(=O)OCC(O)COC(=O)NCCCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate?

The InChIKey is ZRODGNKGXNSRGZ-PHQJDBLASA-N. The full InChI is InChI=1S/C41H66N4O22/c1-22(46)45-33-37(65-28(7)52)35(63-26(5)50)31(21-59-24(3)48)67-39(33)57-17-13-9-11-15-44-41(55)61-19-29(53)18-60-40(54)43-14-10-8-12-16-56-38-32(42)36(64-27(6)51)34(62-25(4)49)30(66-38)20-58-23(2)47/h29-39,53H,8-21,42H2,1-7H3,(H,43,54)(H,44,55)(H,45,46)/t29?,30-,31-,32-,33-,34+,35+,36-,37-,38-,39-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate has a molecular weight of 966.98 g/mol, XLogP of -0.69, 27 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-6-[5-[[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentylcarbamoyloxy]-2-hydroxypropoxy]carbonylamino]pentoxy]-3,4-diacetyloxy-5-aminooxan-2-yl]methyl acetate is sourced from PubChem (CID 167207800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).