(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-hydroxyheptatriaconta-4,8,12-trien-2-yl]octacos-17-enamide

C83H153NO18 — CID 165304959

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-hydroxyheptatriaconta-4,8,12-trien-2-yl]octacos-17-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-hydroxyheptatriaconta-4,8,12-trien-2-yl]octacos-17-enamide (PubChem CID 165304959) has the molecular formula C83H153NO18 and a molecular weight of 1453.13 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-hydroxyheptatriaconta-4,8,12-trien-2-yl]octacos-17-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-hydroxyheptatriaconta-4,8,12-trien-2-yl]octacos-17-enamide
• PubChem CID: 165304959
• Molecular Formula: C83H153NO18
• Molecular Weight: 1453.13 g/mol
• Exact Mass: 1452.11
• 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-hydroxyheptatriaconta-4,8,12-trien-2-yl]octacos-17-enamide
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C83H153NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-37-38-40-42-44-46-48-50-52-54-56-58-60-67(88)66(84-71(89)61-59-57-55-53-51-49-47-45-43-41-39-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2)65-97-81-77(95)74(92)79(69(63-86)99-81)102-83-78(96)75(93)80(70(64-87)100-83)101-82-76(94)73(91)72(90)68(62-85)98-82/h22,24,42,44,50,52,58,60,66-70,72-83,85-88,90-96H,3-21,23,25-41,43,45-49,51,53-57,59,61-65H2,1-2H3,(H,84,89)/b24-22-,44-42+,52-50+,60-58+
• InChIKey: UTCILUYCYJWISQ-IFBTUKQHSA-N
• XLogP: 14.46
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 67
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1453.13
LogP ≤ 5	14.46
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-hydroxyheptatriaconta-4,8,12-trien-2-yl]octacos-17-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-hydroxyheptatriaconta-4,8,12-trien-2-yl]octacos-17-enamide (CID 165304959) 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-hydroxyheptatriaconta-4,8,12-trien-2-yl]octacos-17-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-hydroxyheptatriaconta-4,8,12-trien-2-yl]octacos-17-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-hydroxyheptatriaconta-4,8,12-trien-2-yl]octacos-17-enamide is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxyheptatriaconta-4,8,12-trien-2-yl]octacos-17-enamide?

The InChIKey is UTCILUYCYJWISQ-IFBTUKQHSA-N. The full InChI is InChI=1S/C83H153NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-37-38-40-42-44-46-48-50-52-54-56-58-60-67(88)66(84-71(89)61-59-57-55-53-51-49-47-45-43-41-39-36-28-26-24-22-20-18-16-14-12-10-8-6-4-2)65-97-81-77(95)74(92)79(69(63-86)99-81)102-83-78(96)75(93)80(70(64-87)100-83)101-82-76(94)73(91)72(90)68(62-85)98-82/h22,24,42,44,50,52,58,60,66-70,72-83,85-88,90-96H,3-21,23,25-41,43,45-49,51,53-57,59,61-65H2,1-2H3,(H,84,89)/b24-22-,44-42+,52-50+,60-58+.

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-hydroxyheptatriaconta-4,8,12-trien-2-yl]octacos-17-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-hydroxyheptatriaconta-4,8,12-trien-2-yl]octacos-17-enamide has a molecular weight of 1453.13 g/mol, XLogP of 14.46, 67 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-hydroxyheptatriaconta-4,8,12-trien-2-yl]octacos-17-enamide is sourced from PubChem (CID 165304959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).