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

C50H50NO11- — CID 140564350

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

N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxidoperoxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (PubChem CID 140564350) has the molecular formula C50H50NO11- and a molecular weight of 840.95 g/mol. Its IUPAC name is N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxidoperoxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxidoperoxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
• PubChem CID: 140564350
• Molecular Formula: C50H50NO11-
• Molecular Weight: 840.95 g/mol
• Exact Mass: 840.34
• IUPAC Name: N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxidoperoxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-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)NC(COC1OC(CO)C(O)C(OO[O-])C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C50H51NO11/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-48(57)49(61-62-58)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,4,6,8,10,12,14,16,28,30,32,34,36,38,40-41H2,1-2H3,(H,51,54)/p-1/t42?,43-,44?,46+,47?,48?,49?,50?/m1/s1
• InChIKey: PSLAAMCXCRGXIY-DMNIKDFESA-M
• XLogP: 0.39
• TPSA: 190.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.95
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxidoperoxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (CID 140564350) is N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxidoperoxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide.

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

The canonical SMILES for N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxidoperoxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-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)NC(COC1OC(CO)C(O)C(OO[O-])C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

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

The InChIKey is PSLAAMCXCRGXIY-DMNIKDFESA-M. The full InChI is InChI=1S/C50H51NO11/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-48(57)49(61-62-58)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,4,6,8,10,12,14,16,28,30,32,34,36,38,40-41H2,1-2H3,(H,51,54)/p-1/t42?,43-,44?,46+,47?,48?,49?,50?/m1/s1.

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

N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxidoperoxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide has a molecular weight of 840.95 g/mol, XLogP of 0.39, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxidoperoxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide is sourced from PubChem (CID 140564350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).