N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

C50H51NO8 — CID 88939167

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (PubChem CID 88939167) has the molecular formula C50H51NO8 and a molecular weight of 793.96 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
• PubChem CID: 88939167
• Molecular Formula: C50H51NO8
• Molecular Weight: 793.96 g/mol
• Exact Mass: 793.36
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-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](CO[C@@H]1O[C@@H](C)[C@@H](O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C50H51NO8/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-45(53)51-43(41-58-50-49(57)48(56)46(54)42(3)59-50)47(55)44(52)39-37-35-33-31-29-17-15-13-11-9-7-5-2/h42-44,46-50,52,54-57H,5,7,9,11,13,15,17,29,31,33,35,37,39,41H2,1-3H3,(H,51,53)/t42-,43-,44+,46+,47-,48?,49?,50+/m0/s1
• InChIKey: BIAJOSNQLNTWTD-FVFFBYJVSA-N
• XLogP: 2.19
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.96
LogP ≤ 5	2.19
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (CID 88939167) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

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

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-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](CO[C@@H]1O[C@@H](C)[C@@H](O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

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

The InChIKey is BIAJOSNQLNTWTD-FVFFBYJVSA-N. The full InChI is InChI=1S/C50H51NO8/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-45(53)51-43(41-58-50-49(57)48(56)46(54)42(3)59-50)47(55)44(52)39-37-35-33-31-29-17-15-13-11-9-7-5-2/h42-44,46-50,52,54-57H,5,7,9,11,13,15,17,29,31,33,35,37,39,41H2,1-3H3,(H,51,53)/t42-,43-,44+,46+,47-,48?,49?,50+/m0/s1.

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

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide has a molecular weight of 793.96 g/mol, XLogP of 2.19, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is sourced from PubChem (CID 88939167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).