benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate

C39H48N2O13 — CID 68538194

About benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate

benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate (PubChem CID 68538194) has the molecular formula C39H48N2O13 and a molecular weight of 752.81 g/mol. Its IUPAC name is benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate
• PubChem CID: 68538194
• Molecular Formula: C39H48N2O13
• Molecular Weight: 752.81 g/mol
• Exact Mass: 752.32
• IUPAC Name: benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(OCCCC(=O)OCc3ccccc3)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C39H48N2O13/c1-22(2)34-31(19-29-15-16-30(18-23(29)3)47-17-11-14-33(46)49-20-28-12-9-8-10-13-28)38(41-40-34)54-39-37(52-27(7)45)36(51-26(6)44)35(50-25(5)43)32(53-39)21-48-24(4)42/h8-10,12-13,15-16,18,22,32,35-37,39H,11,14,17,19-21H2,1-7H3,(H,40,41)/t32-,35+,36+,37-,39+/m1/s1
• InChIKey: ZGZZCPWFVZNJFG-AKAASBMOSA-N
• XLogP: 4.80
• TPSA: 187.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.81
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
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 benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate?

The IUPAC name of benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate (CID 68538194) is benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate.

What is the SMILES notation for benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate?

The canonical SMILES for benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate is CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(OCCCC(=O)OCc3ccccc3)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate?

The InChIKey is ZGZZCPWFVZNJFG-AKAASBMOSA-N. The full InChI is InChI=1S/C39H48N2O13/c1-22(2)34-31(19-29-15-16-30(18-23(29)3)47-17-11-14-33(46)49-20-28-12-9-8-10-13-28)38(41-40-34)54-39-37(52-27(7)45)36(51-26(6)44)35(50-25(5)43)32(53-39)21-48-24(4)42/h8-10,12-13,15-16,18,22,32,35-37,39H,11,14,17,19-21H2,1-7H3,(H,40,41)/t32-,35+,36+,37-,39+/m1/s1.

What are the key properties of benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate?

benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate has a molecular weight of 752.81 g/mol, XLogP of 4.80, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenoxy]butanoate is sourced from PubChem (CID 68538194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).