3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide

C40H44N2O14 — CID 71074312

About 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide

3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide (PubChem CID 71074312) has the molecular formula C40H44N2O14 and a molecular weight of 776.79 g/mol. Its IUPAC name is 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide
• PubChem CID: 71074312
• Molecular Formula: C40H44N2O14
• Molecular Weight: 776.79 g/mol
• Exact Mass: 776.28
• IUPAC Name: 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide
• SMILES: O=C(NCCNC(=O)c1cccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)c1)c1cccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)c1
• InChI: InChI=1S/C40H44N2O14/c43-19-29-31(45)33(47)35(49)39(55-29)53-27-11-7-21(8-12-27)23-3-1-5-25(17-23)37(51)41-15-16-42-38(52)26-6-2-4-24(18-26)22-9-13-28(14-10-22)54-40-36(50)34(48)32(46)30(20-44)56-40/h1-14,17-18,29-36,39-40,43-50H,15-16,19-20H2,(H,41,51)(H,42,52)
• InChIKey: JPMWMSQUROULDC-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 256.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.79
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	10
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 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide?

The IUPAC name of 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide (CID 71074312) is 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide.

What is the SMILES notation for 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide?

The canonical SMILES for 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide is O=C(NCCNC(=O)c1cccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)c1)c1cccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)c1.

What is the InChIKey of 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide?

The InChIKey is JPMWMSQUROULDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O14/c43-19-29-31(45)33(47)35(49)39(55-29)53-27-11-7-21(8-12-27)23-3-1-5-25(17-23)37(51)41-15-16-42-38(52)26-6-2-4-24(18-26)22-9-13-28(14-10-22)54-40-36(50)34(48)32(46)30(20-44)56-40/h1-14,17-18,29-36,39-40,43-50H,15-16,19-20H2,(H,41,51)(H,42,52).

What are the key properties of 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide?

3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide has a molecular weight of 776.79 g/mol, XLogP of -0.46, 13 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide is sourced from PubChem (CID 71074312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).