4-N-[5-[1-(1,2-dihydroxyethoxy)-2,3-dihydroxybutoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]benzene-1,4-dicarboxamide

C33H52N2O22 — CID 123769103

About 4-N-[5-[1-(1,2-dihydroxyethoxy)-2,3-dihydroxybutoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]benzene-1,4-dicarboxamide

4-N-[5-[1-(1,2-dihydroxyethoxy)-2,3-dihydroxybutoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]benzene-1,4-dicarboxamide (PubChem CID 123769103) has the molecular formula C33H52N2O22 and a molecular weight of 828.77 g/mol. Its IUPAC name is 4-N-[5-[1-(1,2-dihydroxyethoxy)-2,3-dihydroxybutoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[5-[1-(1,2-dihydroxyethoxy)-2,3-dihydroxybutoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]benzene-1,4-dicarboxamide
• PubChem CID: 123769103
• Molecular Formula: C33H52N2O22
• Molecular Weight: 828.77 g/mol
• Exact Mass: 828.30
• IUPAC Name: 4-N-[5-[1-(1,2-dihydroxyethoxy)-2,3-dihydroxybutoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]benzene-1,4-dicarboxamide
• SMILES: CC(O)C(O)C(OC(O)CO)OC1C(CO)OC(NC(=O)c2ccc(C(=O)NC3OC(CO)C(OC4OC(CO)C(O)C(O)CC4O)C(O)C3O)cc2)C(O)C1O
• InChI: InChI=1S/C33H52N2O22/c1-11(40)20(44)33(55-19(43)10-39)57-27-18(9-38)53-31(25(49)23(27)47)35-29(51)13-4-2-12(3-5-13)28(50)34-30-24(48)22(46)26(17(8-37)52-30)56-32-15(42)6-14(41)21(45)16(7-36)54-32/h2-5,11,14-27,30-33,36-49H,6-10H2,1H3,(H,34,50)(H,35,51)
• InChIKey: GYQSUVNNAVBFGU-UHFFFAOYSA-N
• XLogP: -8.62
• TPSA: 396.80 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.77
LogP ≤ 5	-8.62
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[1-(1,2-dihydroxyethoxy)-2,3-dihydroxybutoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 4-N-[5-[1-(1,2-dihydroxyethoxy)-2,3-dihydroxybutoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]benzene-1,4-dicarboxamide (CID 123769103) is 4-N-[5-[1-(1,2-dihydroxyethoxy)-2,3-dihydroxybutoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[5-[1-(1,2-dihydroxyethoxy)-2,3-dihydroxybutoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 4-N-[5-[1-(1,2-dihydroxyethoxy)-2,3-dihydroxybutoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]benzene-1,4-dicarboxamide is CC(O)C(O)C(OC(O)CO)OC1C(CO)OC(NC(=O)c2ccc(C(=O)NC3OC(CO)C(OC4OC(CO)C(O)C(O)CC4O)C(O)C3O)cc2)C(O)C1O.

What is the InChIKey of 4-N-[5-[1-(1,2-dihydroxyethoxy)-2,3-dihydroxybutoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]benzene-1,4-dicarboxamide?

The InChIKey is GYQSUVNNAVBFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O22/c1-11(40)20(44)33(55-19(43)10-39)57-27-18(9-38)53-31(25(49)23(27)47)35-29(51)13-4-2-12(3-5-13)28(50)34-30-24(48)22(46)26(17(8-37)52-30)56-32-15(42)6-14(41)21(45)16(7-36)54-32/h2-5,11,14-27,30-33,36-49H,6-10H2,1H3,(H,34,50)(H,35,51).

What are the key properties of 4-N-[5-[1-(1,2-dihydroxyethoxy)-2,3-dihydroxybutoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]benzene-1,4-dicarboxamide?

4-N-[5-[1-(1,2-dihydroxyethoxy)-2,3-dihydroxybutoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 828.77 g/mol, XLogP of -8.62, 16 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-[1-(1,2-dihydroxyethoxy)-2,3-dihydroxybutoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-1-N-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyoxan-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 123769103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).