methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C54H68N2O26 — CID 101019835

About methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 101019835) has the molecular formula C54H68N2O26 and a molecular weight of 1161.13 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 101019835
• Molecular Formula: C54H68N2O26
• Molecular Weight: 1161.13 g/mol
• Exact Mass: 1160.41
• IUPAC Name: methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(Oc2ccc(CCc3ccc(O[C@]4(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O4)cc3)cc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C54H68N2O26/c1-27(57)55-45-41(73-31(5)61)23-53(51(67)69-11,81-49(45)47(77-35(9)65)43(75-33(7)63)25-71-29(3)59)79-39-19-15-37(16-20-39)13-14-38-17-21-40(22-18-38)80-54(52(68)70-12)24-42(74-32(6)62)46(56-28(2)58)50(82-54)48(78-36(10)66)44(76-34(8)64)26-72-30(4)60/h15-22,41-50H,13-14,23-26H2,1-12H3,(H,55,57)(H,56,58)/t41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,53+,54+/m0/s1
• InChIKey: KEHRQXFLFRUQKV-MFBRFDHTSA-N
• XLogP: 1.27
• TPSA: 358.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.13
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 101019835) is methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(Oc2ccc(CCc3ccc(O[C@]4(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O4)cc3)cc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is KEHRQXFLFRUQKV-MFBRFDHTSA-N. The full InChI is InChI=1S/C54H68N2O26/c1-27(57)55-45-41(73-31(5)61)23-53(51(67)69-11,81-49(45)47(77-35(9)65)43(75-33(7)63)25-71-29(3)59)79-39-19-15-37(16-20-39)13-14-38-17-21-40(22-18-38)80-54(52(68)70-12)24-42(74-32(6)62)46(56-28(2)58)50(82-54)48(78-36(10)66)44(76-34(8)64)26-72-30(4)60/h15-22,41-50H,13-14,23-26H2,1-12H3,(H,55,57)(H,56,58)/t41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,53+,54+/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1161.13 g/mol, XLogP of 1.27, 25 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-5-acetamido-2-[4-[2-[4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxyphenyl]ethyl]phenoxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 101019835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).