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

C26H39NO14 — CID 10698626

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

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2S)-oxan-2-yl]methoxy]-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 10698626) has the molecular formula C26H39NO14 and a molecular weight of 589.59 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2S)-oxan-2-yl]methoxy]-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2S)-oxan-2-yl]methoxy]-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 10698626
• Molecular Formula: C26H39NO14
• Molecular Weight: 589.59 g/mol
• Exact Mass: 589.24
• IUPAC Name: methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2S)-oxan-2-yl]methoxy]-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(OC[C@@H]2CCCCO2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)C(COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C26H39NO14/c1-14(28)27-22-20(38-16(3)30)11-26(25(33)34-6,37-12-19-9-7-8-10-35-19)41-24(22)23(40-18(5)32)21(39-17(4)31)13-36-15(2)29/h19-24H,7-13H2,1-6H3,(H,27,28)/t19-,20-,21?,22+,23+,24+,26+/m0/s1
• InChIKey: QMLKTJRLXRCSIW-BNOXFXMTSA-N
• XLogP: 0.09
• TPSA: 188.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2S)-oxan-2-yl]methoxy]-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 10698626) is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2S)-oxan-2-yl]methoxy]-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

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

The canonical SMILES for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2S)-oxan-2-yl]methoxy]-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(OC[C@@H]2CCCCO2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)C(COC(C)=O)OC(C)=O)O1.

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

The InChIKey is QMLKTJRLXRCSIW-BNOXFXMTSA-N. The full InChI is InChI=1S/C26H39NO14/c1-14(28)27-22-20(38-16(3)30)11-26(25(33)34-6,37-12-19-9-7-8-10-35-19)41-24(22)23(40-18(5)32)21(39-17(4)31)13-36-15(2)29/h19-24H,7-13H2,1-6H3,(H,27,28)/t19-,20-,21?,22+,23+,24+,26+/m0/s1.

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

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2S)-oxan-2-yl]methoxy]-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 589.59 g/mol, XLogP of 0.09, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2S)-oxan-2-yl]methoxy]-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 10698626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).