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

C51H51NO10S — CID 91287857

About N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-(trioxidanylsulfanyloxy)oxan-2-yl]-4-hydroxynonadec-5-en-3-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-(trioxidanylsulfanyloxy)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 91287857) has the molecular formula C51H51NO10S and a molecular weight of 870.03 g/mol. Its IUPAC name is N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-(trioxidanylsulfanyloxy)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-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-(trioxidanylsulfanyloxy)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: 91287857
• Molecular Formula: C51H51NO10S
• Molecular Weight: 870.03 g/mol
• Exact Mass: 869.32
• IUPAC Name: N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-(trioxidanylsulfanyloxy)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)C(OSOOO)C1O)[C@H](O)C=CCCCCCCCCCCCCC
• InChI: InChI=1S/C51H51NO10S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(55)52-44(45(54)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-42-46-49(56)51(60-63-62-61-58)50(57)47(43-53)59-46/h37,39,44-47,49-51,53-54,56-58H,4,6,8,10,12,14,16,27,29,31,33,35,41-43H2,1-2H3,(H,52,55)/t44-,45+,46?,47?,49?,50?,51?/m0/s1
• InChIKey: BOCRRCLPIITNSQ-DEUAEIHRSA-N
• XLogP: 3.78
• TPSA: 167.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.03
LogP ≤ 5	3.78
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-(trioxidanylsulfanyloxy)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-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-(trioxidanylsulfanyloxy)oxan-2-yl]-4-hydroxynonadec-5-en-3-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide (CID 91287857) is N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-(trioxidanylsulfanyloxy)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-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-(trioxidanylsulfanyloxy)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-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-(trioxidanylsulfanyloxy)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)C(OSOOO)C1O)[C@H](O)C=CCCCCCCCCCCCCC.

What is the InChIKey of N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-(trioxidanylsulfanyloxy)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 BOCRRCLPIITNSQ-DEUAEIHRSA-N. The full InChI is InChI=1S/C51H51NO10S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-48(55)52-44(45(54)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-42-46-49(56)51(60-63-62-61-58)50(57)47(43-53)59-46/h37,39,44-47,49-51,53-54,56-58H,4,6,8,10,12,14,16,27,29,31,33,35,41-43H2,1-2H3,(H,52,55)/t44-,45+,46?,47?,49?,50?,51?/m0/s1.

What are the key properties of N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-(trioxidanylsulfanyloxy)oxan-2-yl]-4-hydroxynonadec-5-en-3-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-(trioxidanylsulfanyloxy)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 870.03 g/mol, XLogP of 3.78, 23 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-(trioxidanylsulfanyloxy)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 91287857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).