methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C26H39NO13 — CID 102371613

About methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 102371613) has the molecular formula C26H39NO13 and a molecular weight of 573.59 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 102371613
• Molecular Formula: C26H39NO13
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.24
• IUPAC Name: methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@]1(OC2CCCCC2)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/C26H39NO13/c1-14(28)27-22-20(36-16(3)30)12-26(25(33)34-6,39-19-10-8-7-9-11-19)40-24(22)23(38-18(5)32)21(37-17(4)31)13-35-15(2)29/h19-24H,7-13H2,1-6H3,(H,27,28)/t20-,21+,22+,23+,24+,26-/m0/s1
• InChIKey: XOZCCPPXYQZHIG-UQJVNAJPSA-N
• XLogP: 0.86
• TPSA: 179.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 102371613) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(OC2CCCCC2)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-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is XOZCCPPXYQZHIG-UQJVNAJPSA-N. The full InChI is InChI=1S/C26H39NO13/c1-14(28)27-22-20(36-16(3)30)12-26(25(33)34-6,39-19-10-8-7-9-11-19)40-24(22)23(38-18(5)32)21(37-17(4)31)13-35-15(2)29/h19-24H,7-13H2,1-6H3,(H,27,28)/t20-,21+,22+,23+,24+,26-/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 573.59 g/mol, XLogP of 0.86, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 102371613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).