(Z)-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide

C48H91NO8 — CID 10676840

About (Z)-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide

(Z)-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide (PubChem CID 10676840) has the molecular formula C48H91NO8 and a molecular weight of 810.25 g/mol. Its IUPAC name is (Z)-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide
• PubChem CID: 10676840
• Molecular Formula: C48H91NO8
• Molecular Weight: 810.25 g/mol
• Exact Mass: 809.67
• IUPAC Name: (Z)-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)CC
• InChI: InChI=1S/C48H91NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-44(52)49-41(39-56-48-47(55)46(54)45(53)43(38-50)57-48)42(51)36-33-30-27-24-22-23-26-29-32-35-40(3)5-2/h12-13,33,36,40-43,45-48,50-51,53-55H,4-11,14-32,34-35,37-39H2,1-3H3,(H,49,52)/b13-12-,36-33+/t40?,41-,42+,43+,45+,46-,47+,48+/m0/s1
• InChIKey: ROCWDIJUHCATLK-WFDTXYISSA-N
• XLogP: 10.14
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.25
LogP ≤ 5	10.14
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-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide?

The IUPAC name of (Z)-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide (CID 10676840) is (Z)-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide.

What is the SMILES notation for (Z)-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide?

The canonical SMILES for (Z)-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)CC.

What is the InChIKey of (Z)-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide?

The InChIKey is ROCWDIJUHCATLK-WFDTXYISSA-N. The full InChI is InChI=1S/C48H91NO8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-44(52)49-41(39-56-48-47(55)46(54)45(53)43(38-50)57-48)42(51)36-33-30-27-24-22-23-26-29-32-35-40(3)5-2/h12-13,33,36,40-43,45-48,50-51,53-55H,4-11,14-32,34-35,37-39H2,1-3H3,(H,49,52)/b13-12-,36-33+/t40?,41-,42+,43+,45+,46-,47+,48+/m0/s1.

What are the key properties of (Z)-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide?

(Z)-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide has a molecular weight of 810.25 g/mol, XLogP of 10.14, 39 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]tetracos-15-enamide is sourced from PubChem (CID 10676840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).