N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]propanamide

C53H97NO18 — CID 165189602

About N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]propanamide

N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]propanamide (PubChem CID 165189602) has the molecular formula C53H97NO18 and a molecular weight of 1036.35 g/mol. Its IUPAC name is N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]propanamide
• PubChem CID: 165189602
• Molecular Formula: C53H97NO18
• Molecular Weight: 1036.35 g/mol
• Exact Mass: 1035.67
• IUPAC Name: N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]propanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CC
• InChI: InChI=1S/C53H97NO18/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-37(58)36(54-41(59)4-2)35-67-51-47(65)44(62)49(39(33-56)69-51)72-53-48(66)45(63)50(40(34-57)70-53)71-52-46(64)43(61)42(60)38(32-55)68-52/h26-27,30-31,36-40,42-53,55-58,60-66H,3-25,28-29,32-35H2,1-2H3,(H,54,59)/b27-26+,31-30+
• InChIKey: BJCKITXBXGLDFE-UGBYXCBZSA-N
• XLogP: 3.20
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.35
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]propanamide?

The IUPAC name of N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]propanamide (CID 165189602) is N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]propanamide.

What is the SMILES notation for N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]propanamide?

The canonical SMILES for N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]propanamide is CCCCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CC.

What is the InChIKey of N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]propanamide?

The InChIKey is BJCKITXBXGLDFE-UGBYXCBZSA-N. The full InChI is InChI=1S/C53H97NO18/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-37(58)36(54-41(59)4-2)35-67-51-47(65)44(62)49(39(33-56)69-51)72-53-48(66)45(63)50(40(34-57)70-53)71-52-46(64)43(61)42(60)38(32-55)68-52/h26-27,30-31,36-40,42-53,55-58,60-66H,3-25,28-29,32-35H2,1-2H3,(H,54,59)/b27-26+,31-30+.

What are the key properties of N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]propanamide?

N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]propanamide has a molecular weight of 1036.35 g/mol, XLogP of 3.20, 39 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxydotriaconta-4,8-dien-2-yl]propanamide is sourced from PubChem (CID 165189602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).