(Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosan-2-yl]tetratriacont-23-enamide

C75H145NO13 — CID 165295681

About (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosan-2-yl]tetratriacont-23-enamide

(Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosan-2-yl]tetratriacont-23-enamide (PubChem CID 165295681) has the molecular formula C75H145NO13 and a molecular weight of 1268.98 g/mol. Its IUPAC name is (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosan-2-yl]tetratriacont-23-enamide.

Molecular Properties

• Compound Name: (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosan-2-yl]tetratriacont-23-enamide
• PubChem CID: 165295681
• Molecular Formula: C75H145NO13
• Molecular Weight: 1268.98 g/mol
• Exact Mass: 1268.07
• IUPAC Name: (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosan-2-yl]tetratriacont-23-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H145NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-67(80)76-63(62-86-74-72(85)70(83)73(66(61-78)88-74)89-75-71(84)69(82)68(81)65(60-77)87-75)64(79)58-56-54-52-50-48-46-44-42-40-38-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,63-66,68-75,77-79,81-85H,3-20,22,24-62H2,1-2H3,(H,76,80)/b23-21-
• InChIKey: SOJAEZSYFDQEAW-LNVKXUELSA-N
• XLogP: 16.52
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 65
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1268.98
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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 (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosan-2-yl]tetratriacont-23-enamide?

The IUPAC name of (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosan-2-yl]tetratriacont-23-enamide (CID 165295681) is (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosan-2-yl]tetratriacont-23-enamide.

What is the SMILES notation for (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosan-2-yl]tetratriacont-23-enamide?

The canonical SMILES for (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosan-2-yl]tetratriacont-23-enamide is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosan-2-yl]tetratriacont-23-enamide?

The InChIKey is SOJAEZSYFDQEAW-LNVKXUELSA-N. The full InChI is InChI=1S/C75H145NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-67(80)76-63(62-86-74-72(85)70(83)73(66(61-78)88-74)89-75-71(84)69(82)68(81)65(60-77)87-75)64(79)58-56-54-52-50-48-46-44-42-40-38-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,63-66,68-75,77-79,81-85H,3-20,22,24-62H2,1-2H3,(H,76,80)/b23-21-.

What are the key properties of (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosan-2-yl]tetratriacont-23-enamide?

(Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosan-2-yl]tetratriacont-23-enamide has a molecular weight of 1268.98 g/mol, XLogP of 16.52, 65 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxynonacosan-2-yl]tetratriacont-23-enamide is sourced from PubChem (CID 165295681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).