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-hydroxyheptadeca-4,8-dien-2-yl]dotetracontanamide

C77H145NO18 — CID 165206515

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-hydroxyheptadeca-4,8-dien-2-yl]dotetracontanamide

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-hydroxyheptadeca-4,8-dien-2-yl]dotetracontanamide (PubChem CID 165206515) has the molecular formula C77H145NO18 and a molecular weight of 1373.00 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-hydroxyheptadeca-4,8-dien-2-yl]dotetracontanamide.

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-hydroxyheptadeca-4,8-dien-2-yl]dotetracontanamide
• PubChem CID: 165206515
• Molecular Formula: C77H145NO18
• Molecular Weight: 1373.00 g/mol
• Exact Mass: 1372.05
• 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-hydroxyheptadeca-4,8-dien-2-yl]dotetracontanamide
• SMILES: CCCCCCCC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C77H145NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-65(83)78-60(61(82)54-52-50-48-46-44-16-14-12-10-8-6-4-2)59-91-75-71(89)68(86)73(63(57-80)93-75)96-77-72(90)69(87)74(64(58-81)94-77)95-76-70(88)67(85)66(84)62(56-79)92-76/h44,46,52,54,60-64,66-77,79-82,84-90H,3-43,45,47-51,53,55-59H2,1-2H3,(H,78,83)/b46-44+,54-52+
• InChIKey: DYWHERDHDLMUAY-XUAOBVNFSA-N
• XLogP: 12.56
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 63
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1373.00
LogP ≤ 5	12.56
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-hydroxyheptadeca-4,8-dien-2-yl]dotetracontanamide?

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-hydroxyheptadeca-4,8-dien-2-yl]dotetracontanamide (CID 165206515) 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-hydroxyheptadeca-4,8-dien-2-yl]dotetracontanamide.

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-hydroxyheptadeca-4,8-dien-2-yl]dotetracontanamide?

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-hydroxyheptadeca-4,8-dien-2-yl]dotetracontanamide is CCCCCCCC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxyheptadeca-4,8-dien-2-yl]dotetracontanamide?

The InChIKey is DYWHERDHDLMUAY-XUAOBVNFSA-N. The full InChI is InChI=1S/C77H145NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-65(83)78-60(61(82)54-52-50-48-46-44-16-14-12-10-8-6-4-2)59-91-75-71(89)68(86)73(63(57-80)93-75)96-77-72(90)69(87)74(64(58-81)94-77)95-76-70(88)67(85)66(84)62(56-79)92-76/h44,46,52,54,60-64,66-77,79-82,84-90H,3-43,45,47-51,53,55-59H2,1-2H3,(H,78,83)/b46-44+,54-52+.

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-hydroxyheptadeca-4,8-dien-2-yl]dotetracontanamide?

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-hydroxyheptadeca-4,8-dien-2-yl]dotetracontanamide has a molecular weight of 1373.00 g/mol, XLogP of 12.56, 63 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-hydroxyheptadeca-4,8-dien-2-yl]dotetracontanamide is sourced from PubChem (CID 165206515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).