[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

C32H44N4O12 — CID 68940048

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 68940048) has the molecular formula C32H44N4O12 and a molecular weight of 676.72 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 68940048
• Molecular Formula: C32H44N4O12
• Molecular Weight: 676.72 g/mol
• Exact Mass: 676.30
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(OCCNCC(N)=O)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C32H44N4O12/c1-16(2)27-24(13-22-8-9-23(12-17(22)3)42-11-10-34-14-26(33)41)31(36-35-27)48-32-30(46-21(7)40)29(45-20(6)39)28(44-19(5)38)25(47-32)15-43-18(4)37/h8-9,12,16,25,28-30,32,34H,10-11,13-15H2,1-7H3,(H2,33,41)(H,35,36)/t25-,28-,29+,30-,32+/m1/s1
• InChIKey: YWHSXVOBXACCAR-NTWRQFCJSA-N
• XLogP: 1.35
• TPSA: 216.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.72
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (CID 68940048) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(OCCNCC(N)=O)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is YWHSXVOBXACCAR-NTWRQFCJSA-N. The full InChI is InChI=1S/C32H44N4O12/c1-16(2)27-24(13-22-8-9-23(12-17(22)3)42-11-10-34-14-26(33)41)31(36-35-27)48-32-30(46-21(7)40)29(45-20(6)39)28(44-19(5)38)25(47-32)15-43-18(4)37/h8-9,12,16,25,28-30,32,34H,10-11,13-15H2,1-7H3,(H2,33,41)(H,35,36)/t25-,28-,29+,30-,32+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 676.72 g/mol, XLogP of 1.35, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[2-[(2-amino-2-oxoethyl)amino]ethoxy]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 68940048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).