N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxypentadecanamide

C50H95NO10 — CID 138223792

About N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxypentadecanamide

N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxypentadecanamide (PubChem CID 138223792) has the molecular formula C50H95NO10 and a molecular weight of 870.31 g/mol. Its IUPAC name is N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxypentadecanamide.

Molecular Properties

• Compound Name: N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxypentadecanamide
• PubChem CID: 138223792
• Molecular Formula: C50H95NO10
• Molecular Weight: 870.31 g/mol
• Exact Mass: 869.70
• IUPAC Name: N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxypentadecanamide
• SMILES: CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCC
• InChI: InChI=1S/C50H95NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-42(53)45(55)41(40-60-50-48(58)47(57)46(56)44(39-52)61-50)51-49(59)43(54)38-36-34-32-30-27-14-12-10-8-6-4-2/h24-25,29,31,41-48,50,52-58H,3-23,26-28,30,32-40H2,1-2H3,(H,51,59)/b25-24+,31-29+
• InChIKey: NXNUMCVWPKNLSG-KOIYMPHZSA-N
• XLogP: 9.01
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.31
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxypentadecanamide?

The IUPAC name of N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxypentadecanamide (CID 138223792) is N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxypentadecanamide.

What is the SMILES notation for N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxypentadecanamide?

The canonical SMILES for N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxypentadecanamide is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCC.

What is the InChIKey of N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxypentadecanamide?

The InChIKey is NXNUMCVWPKNLSG-KOIYMPHZSA-N. The full InChI is InChI=1S/C50H95NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-42(53)45(55)41(40-60-50-48(58)47(57)46(56)44(39-52)61-50)51-49(59)43(54)38-36-34-32-30-27-14-12-10-8-6-4-2/h24-25,29,31,41-48,50,52-58H,3-23,26-28,30,32-40H2,1-2H3,(H,51,59)/b25-24+,31-29+.

What are the key properties of N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxypentadecanamide?

N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxypentadecanamide has a molecular weight of 870.31 g/mol, XLogP of 9.01, 42 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxypentadecanamide is sourced from PubChem (CID 138223792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).