(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-4,8-dien-2-yl]tetracont-21-enamide

C73H139NO8 — CID 138150472

About (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-4,8-dien-2-yl]tetracont-21-enamide

(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-4,8-dien-2-yl]tetracont-21-enamide (PubChem CID 138150472) has the molecular formula C73H139NO8 and a molecular weight of 1158.91 g/mol. Its IUPAC name is (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-4,8-dien-2-yl]tetracont-21-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-4,8-dien-2-yl]tetracont-21-enamide
• PubChem CID: 138150472
• Molecular Formula: C73H139NO8
• Molecular Weight: 1158.91 g/mol
• Exact Mass: 1158.05
• IUPAC Name: (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-4,8-dien-2-yl]tetracont-21-enamide
• SMILES: CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H139NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-69(77)74-66(65-81-73-72(80)71(79)70(78)68(64-75)82-73)67(76)62-60-58-56-54-52-50-48-46-44-42-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,52,54,60,62,66-68,70-73,75-76,78-80H,3-31,34-51,53,55-59,61,63-65H2,1-2H3,(H,74,77)/b33-32-,54-52+,62-60+
• InChIKey: FDLYVEJVSWBSLE-YVASDCTDSA-N
• XLogP: 19.81
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 64
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.91
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-4,8-dien-2-yl]tetracont-21-enamide?

The IUPAC name of (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-4,8-dien-2-yl]tetracont-21-enamide (CID 138150472) is (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-4,8-dien-2-yl]tetracont-21-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-4,8-dien-2-yl]tetracont-21-enamide?

The canonical SMILES for (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-4,8-dien-2-yl]tetracont-21-enamide is CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-4,8-dien-2-yl]tetracont-21-enamide?

The InChIKey is FDLYVEJVSWBSLE-YVASDCTDSA-N. The full InChI is InChI=1S/C73H139NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-57-59-61-63-69(77)74-66(65-81-73-72(80)71(79)70(78)68(64-75)82-73)67(76)62-60-58-56-54-52-50-48-46-44-42-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,52,54,60,62,66-68,70-73,75-76,78-80H,3-31,34-51,53,55-59,61,63-65H2,1-2H3,(H,74,77)/b33-32-,54-52+,62-60+.

What are the key properties of (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-4,8-dien-2-yl]tetracont-21-enamide?

(Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-4,8-dien-2-yl]tetracont-21-enamide has a molecular weight of 1158.91 g/mol, XLogP of 19.81, 64 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-4,8-dien-2-yl]tetracont-21-enamide is sourced from PubChem (CID 138150472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).