[(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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C49H83N2O11PS — CID 156991072

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-[(6Z,9Z,12Z)-octadeca-6,9,12-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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156991072) has the molecular formula C49H83N2O11PS and a molecular weight of 939.25 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-[(6Z,9Z,12Z)-octadeca-6,9,12-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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156991072
• Molecular Formula: C49H83N2O11PS
• Molecular Weight: 939.25 g/mol
• Exact Mass: 938.55
• 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-[(6Z,9Z,12Z)-octadeca-6,9,12-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)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C49H83N2O11PS/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-37-48(55)59-40-43(41-61-63(57,58)60-39-38-51(3,4)5)62-49(56)44(50)42-64-46(45(52)34-33-36-47(53)54)35-31-29-27-25-23-19-17-15-13-11-9-7-2/h14-17,20-21,23-27,29,31,35,43-46,52H,6-13,18-19,22,28,30,32-34,36-42,50H2,1-5H3,(H-,53,54,57,58)/b16-14-,17-15-,21-20-,25-23-,26-24-,29-27+,35-31+/t43-,44+,45+,46-/m1/s1
• InChIKey: LOBWYZJFVOCIHL-YNFRZGPZSA-N
• XLogP: 9.48
• TPSA: 194.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.25
LogP ≤ 5	9.48
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-[(6Z,9Z,12Z)-octadeca-6,9,12-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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156991072) 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-[(6Z,9Z,12Z)-octadeca-6,9,12-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-[(6Z,9Z,12Z)-octadeca-6,9,12-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-[(6Z,9Z,12Z)-octadeca-6,9,12-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)CCCC/C=C\C/C=C\C/C=C\CCCCC)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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is LOBWYZJFVOCIHL-YNFRZGPZSA-N. The full InChI is InChI=1S/C49H83N2O11PS/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-37-48(55)59-40-43(41-61-63(57,58)60-39-38-51(3,4)5)62-49(56)44(50)42-64-46(45(52)34-33-36-47(53)54)35-31-29-27-25-23-19-17-15-13-11-9-7-2/h14-17,20-21,23-27,29,31,35,43-46,52H,6-13,18-19,22,28,30,32-34,36-42,50H2,1-5H3,(H-,53,54,57,58)/b16-14-,17-15-,21-20-,25-23-,26-24-,29-27+,35-31+/t43-,44+,45+,46-/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-[(6Z,9Z,12Z)-octadeca-6,9,12-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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 939.25 g/mol, XLogP of 9.48, 41 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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156991072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).