methyl (2S,4S,5R,6R)-5-acetamido-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate

C46H56N2O22 — CID 102096163

About methyl (2S,4S,5R,6R)-5-acetamido-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate (PubChem CID 102096163) has the molecular formula C46H56N2O22 and a molecular weight of 988.95 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-5-acetamido-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate
• PubChem CID: 102096163
• Molecular Formula: C46H56N2O22
• Molecular Weight: 988.95 g/mol
• Exact Mass: 988.33
• IUPAC Name: methyl (2S,4S,5R,6R)-5-acetamido-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate
• SMILES: COC(=O)[C@]1(O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]2O[C@](O)(C(=O)OC)C[C@H](OC(=O)c3ccccc3)[C@H]2NC(C)=O)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/C46H56N2O22/c1-23(49)47-35-31(66-41(55)29-15-11-9-12-16-29)19-45(58,43(56)59-7)69-39(35)38-34(22-62-42(67-38)30-17-13-10-14-18-30)68-46(44(57)60-8)20-32(63-26(4)52)36(48-24(2)50)40(70-46)37(65-28(6)54)33(64-27(5)53)21-61-25(3)51/h9-18,31-40,42,58H,19-22H2,1-8H3,(H,47,49)(H,48,50)/t31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,42?,45-,46-/m0/s1
• InChIKey: QEGZWLDLWZEUCU-RLZCWQAWSA-N
• XLogP: 0.39
• TPSA: 308.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.95
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate (CID 102096163) is methyl (2S,4S,5R,6R)-5-acetamido-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate is COC(=O)[C@]1(O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]2O[C@](O)(C(=O)OC)C[C@H](OC(=O)c3ccccc3)[C@H]2NC(C)=O)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-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate?

The InChIKey is QEGZWLDLWZEUCU-RLZCWQAWSA-N. The full InChI is InChI=1S/C46H56N2O22/c1-23(49)47-35-31(66-41(55)29-15-11-9-12-16-29)19-45(58,43(56)59-7)69-39(35)38-34(22-62-42(67-38)30-17-13-10-14-18-30)68-46(44(57)60-8)20-32(63-26(4)52)36(48-24(2)50)40(70-46)37(65-28(6)54)33(64-27(5)53)21-61-25(3)51/h9-18,31-40,42,58H,19-22H2,1-8H3,(H,47,49)(H,48,50)/t31-,32-,33+,34+,35+,36+,37+,38+,39+,40+,42?,45-,46-/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate?

methyl (2S,4S,5R,6R)-5-acetamido-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate has a molecular weight of 988.95 g/mol, XLogP of 0.39, 17 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-5-acetamido-6-[(4S,5R)-5-[(2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-2-phenyl-1,3-dioxan-4-yl]-4-benzoyloxy-2-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 102096163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).