(Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriacontan-2-yl]heptadec-9-enamide

C60H115NO13 — CID 165257287

About (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriacontan-2-yl]heptadec-9-enamide

(Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriacontan-2-yl]heptadec-9-enamide (PubChem CID 165257287) has the molecular formula C60H115NO13 and a molecular weight of 1058.57 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-hydroxyhentriacontan-2-yl]heptadec-9-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-hydroxyhentriacontan-2-yl]heptadec-9-enamide
• PubChem CID: 165257287
• Molecular Formula: C60H115NO13
• Molecular Weight: 1058.57 g/mol
• Exact Mass: 1057.84
• 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-hydroxyhentriacontan-2-yl]heptadec-9-enamide
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H115NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-49(64)48(61-52(65)44-42-40-38-36-34-32-18-16-14-12-10-8-6-4-2)47-71-59-57(70)55(68)58(51(46-63)73-59)74-60-56(69)54(67)53(66)50(45-62)72-60/h16,18,48-51,53-60,62-64,66-70H,3-15,17,19-47H2,1-2H3,(H,61,65)/b18-16-
• InChIKey: MSSARFJQEFORPQ-VLGSPTGOSA-N
• XLogP: 10.67
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 50
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1058.57
LogP ≤ 5	10.67
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-hydroxyhentriacontan-2-yl]heptadec-9-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-hydroxyhentriacontan-2-yl]heptadec-9-enamide (CID 165257287) is (Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriacontan-2-yl]heptadec-9-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-hydroxyhentriacontan-2-yl]heptadec-9-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-hydroxyhentriacontan-2-yl]heptadec-9-enamide is CCCCCCC/C=C\CCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxyhentriacontan-2-yl]heptadec-9-enamide?

The InChIKey is MSSARFJQEFORPQ-VLGSPTGOSA-N. The full InChI is InChI=1S/C60H115NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-49(64)48(61-52(65)44-42-40-38-36-34-32-18-16-14-12-10-8-6-4-2)47-71-59-57(70)55(68)58(51(46-63)73-59)74-60-56(69)54(67)53(66)50(45-62)72-60/h16,18,48-51,53-60,62-64,66-70H,3-15,17,19-47H2,1-2H3,(H,61,65)/b18-16-.

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-hydroxyhentriacontan-2-yl]heptadec-9-enamide?

(Z)-N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhentriacontan-2-yl]heptadec-9-enamide has a molecular weight of 1058.57 g/mol, XLogP of 10.67, 50 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-hydroxyhentriacontan-2-yl]heptadec-9-enamide is sourced from PubChem (CID 165257287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).