methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate

C23H40N2O14 — CID 54037099

About methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate

methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate (PubChem CID 54037099) has the molecular formula C23H40N2O14 and a molecular weight of 568.57 g/mol. Its IUPAC name is methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate
• PubChem CID: 54037099
• Molecular Formula: C23H40N2O14
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.25
• IUPAC Name: methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate
• SMILES: COC(=O)CCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C23H40N2O14/c1-11(28)25-16-18(32)21(39-23-20(34)19(33)17(31)12(9-26)37-23)13(10-27)38-22(16)36-8-7-24-14(29)5-3-4-6-15(30)35-2/h12-13,16-23,26-27,31-34H,3-10H2,1-2H3,(H,24,29)(H,25,28)/t12-,13-,16-,17+,18-,19+,20-,21+,22+,23+/m1/s1
• InChIKey: LJSQYIZLKMPLMS-QTOHBSSYSA-N
• XLogP: -4.38
• TPSA: 242.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	-4.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate?

The IUPAC name of methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate (CID 54037099) is methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate.

What is the SMILES notation for methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate?

The canonical SMILES for methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate is COC(=O)CCCCC(=O)NCCO[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate?

The InChIKey is LJSQYIZLKMPLMS-QTOHBSSYSA-N. The full InChI is InChI=1S/C23H40N2O14/c1-11(28)25-16-18(32)21(39-23-20(34)19(33)17(31)12(9-26)37-23)13(10-27)38-22(16)36-8-7-24-14(29)5-3-4-6-15(30)35-2/h12-13,16-23,26-27,31-34H,3-10H2,1-2H3,(H,24,29)(H,25,28)/t12-,13-,16-,17+,18-,19+,20-,21+,22+,23+/m1/s1.

What are the key properties of methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate?

methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate has a molecular weight of 568.57 g/mol, XLogP of -4.38, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylamino]-6-oxohexanoate is sourced from PubChem (CID 54037099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).