methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate

C37H41ClN6O11 — CID 169443008

About methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate (PubChem CID 169443008) has the molecular formula C37H41ClN6O11 and a molecular weight of 781.22 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate
• PubChem CID: 169443008
• Molecular Formula: C37H41ClN6O11
• Molecular Weight: 781.22 g/mol
• Exact Mass: 780.25
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate
• SMILES: CCCCc1nc(Cl)c(COC(C)=O)n1Cc1ccc(-c2ccccc2-c2nnn([C@@H]3O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)n2)cc1
• InChI: InChI=1S/C37H41ClN6O11/c1-7-8-13-29-39-34(38)28(19-51-20(2)45)43(29)18-24-14-16-25(17-15-24)26-11-9-10-12-27(26)35-40-42-44(41-35)36-32(54-23(5)48)30(52-21(3)46)31(53-22(4)47)33(55-36)37(49)50-6/h9-12,14-17,30-33,36H,7-8,13,18-19H2,1-6H3/t30-,31-,32+,33-,36+/m0/s1
• InChIKey: KEGRZXBWFOHTJD-SPAFBDMYSA-N
• XLogP: 4.18
• TPSA: 202.15 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.22
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate (CID 169443008) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate is CCCCc1nc(Cl)c(COC(C)=O)n1Cc1ccc(-c2ccccc2-c2nnn([C@@H]3O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)n2)cc1.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate?

The InChIKey is KEGRZXBWFOHTJD-SPAFBDMYSA-N. The full InChI is InChI=1S/C37H41ClN6O11/c1-7-8-13-29-39-34(38)28(19-51-20(2)45)43(29)18-24-14-16-25(17-15-24)26-11-9-10-12-27(26)35-40-42-44(41-35)36-32(54-23(5)48)30(52-21(3)46)31(53-22(4)47)33(55-36)37(49)50-6/h9-12,14-17,30-33,36H,7-8,13,18-19H2,1-6H3/t30-,31-,32+,33-,36+/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate has a molecular weight of 781.22 g/mol, XLogP of 4.18, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-[2-[4-[[5-(acetyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]oxane-2-carboxylate is sourced from PubChem (CID 169443008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).