[(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C51H87N2O11PS — CID 156992314

About [(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156992314) has the molecular formula C51H87N2O11PS and a molecular weight of 967.30 g/mol. Its IUPAC name is [(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156992314
• Molecular Formula: C51H87N2O11PS
• Molecular Weight: 967.30 g/mol
• Exact Mass: 966.58
• IUPAC Name: [(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C51H87N2O11PS/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-39-50(57)61-42-45(43-63-65(59,60)62-41-40-53(3,4)5)64-51(58)46(52)44-66-48(47(54)36-35-38-49(55)56)37-33-31-29-27-25-19-17-15-13-11-9-7-2/h15,17,20-21,23-25,27-31,33,37,45-48,54H,6-14,16,18-19,22,26,32,34-36,38-44,52H2,1-5H3,(H-,55,56,59,60)/b17-15-,21-20-,24-23-,27-25-,30-28-,31-29+,37-33+/t45-,46+,47+,48-/m1/s1
• InChIKey: SKBHMWPPFGZGCI-LFCSCWROSA-N
• XLogP: 10.26
• TPSA: 194.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.30
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156992314) is [(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](O)CCCC(=O)O.

What is the InChIKey of [(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is SKBHMWPPFGZGCI-LFCSCWROSA-N. The full InChI is InChI=1S/C51H87N2O11PS/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-39-50(57)61-42-45(43-63-65(59,60)62-41-40-53(3,4)5)64-51(58)46(52)44-66-48(47(54)36-35-38-49(55)56)37-33-31-29-27-25-19-17-15-13-11-9-7-2/h15,17,20-21,23-25,27-31,33,37,45-48,54H,6-14,16,18-19,22,26,32,34-36,38-44,52H2,1-5H3,(H-,55,56,59,60)/b17-15-,21-20-,24-23-,27-25-,30-28-,31-29+,37-33+/t45-,46+,47+,48-/m1/s1.

What are the key properties of [(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 967.30 g/mol, XLogP of 10.26, 43 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156992314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).