(Z)-N-[(4E,8E,12E)-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-hydroxyoctadeca-4,8,12-trien-2-yl]tetratetracont-33-enamide

C80H147NO18 — CID 165265082

About (Z)-N-[(4E,8E,12E)-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-hydroxyoctadeca-4,8,12-trien-2-yl]tetratetracont-33-enamide

(Z)-N-[(4E,8E,12E)-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-hydroxyoctadeca-4,8,12-trien-2-yl]tetratetracont-33-enamide (PubChem CID 165265082) has the molecular formula C80H147NO18 and a molecular weight of 1411.04 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-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-hydroxyoctadeca-4,8,12-trien-2-yl]tetratetracont-33-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-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-hydroxyoctadeca-4,8,12-trien-2-yl]tetratetracont-33-enamide
• PubChem CID: 165265082
• Molecular Formula: C80H147NO18
• Molecular Weight: 1411.04 g/mol
• Exact Mass: 1410.06
• IUPAC Name: (Z)-N-[(4E,8E,12E)-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-hydroxyoctadeca-4,8,12-trien-2-yl]tetratetracont-33-enamide
• SMILES: CCCCC/C=C/CC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C80H147NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-68(86)81-63(64(85)57-55-53-51-49-47-45-16-14-12-10-8-6-4-2)62-94-78-74(92)71(89)76(66(60-83)96-78)99-80-75(93)72(90)77(67(61-84)97-80)98-79-73(91)70(88)69(87)65(59-82)95-79/h12,14,19-20,47,49,55,57,63-67,69-80,82-85,87-93H,3-11,13,15-18,21-46,48,50-54,56,58-62H2,1-2H3,(H,81,86)/b14-12+,20-19-,49-47+,57-55+
• InChIKey: NXHRCXPSMIEDDX-CDYVIVRPSA-N
• XLogP: 13.29
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 64
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1411.04
LogP ≤ 5	13.29
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 (Z)-N-[(4E,8E,12E)-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-hydroxyoctadeca-4,8,12-trien-2-yl]tetratetracont-33-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-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-hydroxyoctadeca-4,8,12-trien-2-yl]tetratetracont-33-enamide (CID 165265082) is (Z)-N-[(4E,8E,12E)-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-hydroxyoctadeca-4,8,12-trien-2-yl]tetratetracont-33-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-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-hydroxyoctadeca-4,8,12-trien-2-yl]tetratetracont-33-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-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-hydroxyoctadeca-4,8,12-trien-2-yl]tetratetracont-33-enamide is CCCCC/C=C/CC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-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-hydroxyoctadeca-4,8,12-trien-2-yl]tetratetracont-33-enamide?

The InChIKey is NXHRCXPSMIEDDX-CDYVIVRPSA-N. The full InChI is InChI=1S/C80H147NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-68(86)81-63(64(85)57-55-53-51-49-47-45-16-14-12-10-8-6-4-2)62-94-78-74(92)71(89)76(66(60-83)96-78)99-80-75(93)72(90)77(67(61-84)97-80)98-79-73(91)70(88)69(87)65(59-82)95-79/h12,14,19-20,47,49,55,57,63-67,69-80,82-85,87-93H,3-11,13,15-18,21-46,48,50-54,56,58-62H2,1-2H3,(H,81,86)/b14-12+,20-19-,49-47+,57-55+.

What are the key properties of (Z)-N-[(4E,8E,12E)-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-hydroxyoctadeca-4,8,12-trien-2-yl]tetratetracont-33-enamide?

(Z)-N-[(4E,8E,12E)-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-hydroxyoctadeca-4,8,12-trien-2-yl]tetratetracont-33-enamide has a molecular weight of 1411.04 g/mol, XLogP of 13.29, 64 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-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-hydroxyoctadeca-4,8,12-trien-2-yl]tetratetracont-33-enamide is sourced from PubChem (CID 165265082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).