[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-[4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]butoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

C43H55N3O14 — CID 87490190

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-[4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]butoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-[4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]butoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 87490190) has the molecular formula C43H55N3O14 and a molecular weight of 837.92 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-[4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]butoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-[4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]butoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 87490190
• Molecular Formula: C43H55N3O14
• Molecular Weight: 837.92 g/mol
• Exact Mass: 837.37
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-[4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]butoxy]phenyl]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(OCCCC(=O)NC(C)(CC=O)OCc3ccccc3)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C43H55N3O14/c1-25(2)37-34(41(46-45-37)60-42-40(58-30(7)51)39(57-29(6)50)38(56-28(5)49)35(59-42)24-54-27(4)48)22-32-16-17-33(21-26(32)3)53-20-12-15-36(52)44-43(8,18-19-47)55-23-31-13-10-9-11-14-31/h9-11,13-14,16-17,19,21,25,35,38-40,42H,12,15,18,20,22-24H2,1-8H3,(H,44,52)(H,45,46)/t35-,38+,39+,40-,42+,43?/m1/s1
• InChIKey: JCAIYQGRDCWCGR-XZRIPHPQSA-N
• XLogP: 4.69
• TPSA: 216.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.92
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-[4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]butoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-[4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]butoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate (CID 87490190) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-[4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]butoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-[4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]butoxy]phenyl]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(OCCCC(=O)NC(C)(CC=O)OCc3ccccc3)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is JCAIYQGRDCWCGR-XZRIPHPQSA-N. The full InChI is InChI=1S/C43H55N3O14/c1-25(2)37-34(41(46-45-37)60-42-40(58-30(7)51)39(57-29(6)50)38(56-28(5)49)35(59-42)24-54-27(4)48)22-32-16-17-33(21-26(32)3)53-20-12-15-36(52)44-43(8,18-19-47)55-23-31-13-10-9-11-14-31/h9-11,13-14,16-17,19,21,25,35,38-40,42H,12,15,18,20,22-24H2,1-8H3,(H,44,52)(H,45,46)/t35-,38+,39+,40-,42+,43?/m1/s1.

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

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-[4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]butoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 837.92 g/mol, XLogP of 4.69, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[2-methyl-4-[4-oxo-4-[(4-oxo-2-phenylmethoxybutan-2-yl)amino]butoxy]phenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 87490190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).