N-[(E,3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

C51H51NO6 — CID 88974357

About N-[(E,3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

N-[(E,3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (PubChem CID 88974357) has the molecular formula C51H51NO6 and a molecular weight of 773.97 g/mol. Its IUPAC name is N-[(E,3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

Molecular Properties

• Compound Name: N-[(E,3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
• PubChem CID: 88974357
• Molecular Formula: C51H51NO6
• Molecular Weight: 773.97 g/mol
• Exact Mass: 773.37
• IUPAC Name: N-[(E,3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CCC1OC(CO)C(O)CC1O)[C@H](O)/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C51H51NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-51(57)52-45(41-42-49-47(55)43-48(56)50(44-53)58-49)46(54)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,45-50,53-56H,4,6,8,10,12,14,16,27,29,31,33,35,41-44H2,1-2H3,(H,52,57)/b39-37+/t45-,46+,47?,48?,49?,50?/m0/s1
• InChIKey: NRRBDXMVFQEVGU-SSSYZMCBSA-N
• XLogP: 3.80
• TPSA: 119.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.97
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E,3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The IUPAC name of N-[(E,3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (CID 88974357) is N-[(E,3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

What is the SMILES notation for N-[(E,3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The canonical SMILES for N-[(E,3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](CCC1OC(CO)C(O)CC1O)[C@H](O)/C=C/CCCCCCCCCCCCC.

What is the InChIKey of N-[(E,3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

The InChIKey is NRRBDXMVFQEVGU-SSSYZMCBSA-N. The full InChI is InChI=1S/C51H51NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-51(57)52-45(41-42-49-47(55)43-48(56)50(44-53)58-49)46(54)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,45-50,53-56H,4,6,8,10,12,14,16,27,29,31,33,35,41-44H2,1-2H3,(H,52,57)/b39-37+/t45-,46+,47?,48?,49?,50?/m0/s1.

What are the key properties of N-[(E,3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide?

N-[(E,3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide has a molecular weight of 773.97 g/mol, XLogP of 3.80, 19 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is sourced from PubChem (CID 88974357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).