2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid

C42H33NO12 — CID 42642965

About 2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid

2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid (PubChem CID 42642965) has the molecular formula C42H33NO12 and a molecular weight of 743.72 g/mol. Its IUPAC name is 2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid
• PubChem CID: 42642965
• Molecular Formula: C42H33NO12
• Molecular Weight: 743.72 g/mol
• Exact Mass: 743.20
• IUPAC Name: 2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid
• SMILES: O=C(OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](NC(=O)c2ccccc2C(=O)O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H33NO12/c44-36(30-23-13-14-24-31(30)37(45)46)43-33-35(54-40(49)28-19-9-3-10-20-28)34(53-39(48)27-17-7-2-8-18-27)32(25-51-38(47)26-15-5-1-6-16-26)52-42(33)55-41(50)29-21-11-4-12-22-29/h1-24,32-35,42H,25H2,(H,43,44)(H,45,46)/t32-,33-,34-,35-,42+/m1/s1
• InChIKey: JATQPBMTAQJKTA-GBECUUKVSA-N
• XLogP: 5.37
• TPSA: 180.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.72
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid (CID 42642965) is 2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid is O=C(OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](NC(=O)c2ccccc2C(=O)O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid?

The InChIKey is JATQPBMTAQJKTA-GBECUUKVSA-N. The full InChI is InChI=1S/C42H33NO12/c44-36(30-23-13-14-24-31(30)37(45)46)43-33-35(54-40(49)28-19-9-3-10-20-28)34(53-39(48)27-17-7-2-8-18-27)32(25-51-38(47)26-15-5-1-6-16-26)52-42(33)55-41(50)29-21-11-4-12-22-29/h1-24,32-35,42H,25H2,(H,43,44)(H,45,46)/t32-,33-,34-,35-,42+/m1/s1.

What are the key properties of 2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid?

2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid has a molecular weight of 743.72 g/mol, XLogP of 5.37, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3R,4R,5S,6R)-2,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 42642965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).