2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid

C29H42N2O18 — CID 3550023

About 2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid

2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid (PubChem CID 3550023) has the molecular formula C29H42N2O18 and a molecular weight of 706.65 g/mol. Its IUPAC name is 2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid
• PubChem CID: 3550023
• Molecular Formula: C29H42N2O18
• Molecular Weight: 706.65 g/mol
• Exact Mass: 706.24
• IUPAC Name: 2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid
• SMILES: CC(=O)NC1C(OC2C(COC(C)=O)OC(OC(C)=O)C(NC(C)=O)C2OC(C)C(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C29H42N2O18/c1-11(27(39)40)43-25-21(30-12(2)32)28(46-18(8)38)47-20(10-42-15(5)35)24(25)49-29-22(31-13(3)33)26(45-17(7)37)23(44-16(6)36)19(48-29)9-41-14(4)34/h11,19-26,28-29H,9-10H2,1-8H3,(H,30,32)(H,31,33)(H,39,40)
• InChIKey: BMIXNBQSCFEDBZ-UHFFFAOYSA-N
• XLogP: -1.76
• TPSA: 263.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.65
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid?

The IUPAC name of 2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid (CID 3550023) is 2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid.

What is the SMILES notation for 2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid?

The canonical SMILES for 2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid is CC(=O)NC1C(OC2C(COC(C)=O)OC(OC(C)=O)C(NC(C)=O)C2OC(C)C(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of 2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid?

The InChIKey is BMIXNBQSCFEDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O18/c1-11(27(39)40)43-25-21(30-12(2)32)28(46-18(8)38)47-20(10-42-15(5)35)24(25)49-29-22(31-13(3)33)26(45-17(7)37)23(44-16(6)36)19(48-29)9-41-14(4)34/h11,19-26,28-29H,9-10H2,1-8H3,(H,30,32)(H,31,33)(H,39,40).

What are the key properties of 2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid?

2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid has a molecular weight of 706.65 g/mol, XLogP of -1.76, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetamido-5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-acetyloxy-6-(acetyloxymethyl)oxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 3550023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).