2-[[(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-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H88N2O11PS+ — CID 156990043

About 2-[[(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-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(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-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156990043) has the molecular formula C48H88N2O11PS+ and a molecular weight of 932.28 g/mol. Its IUPAC name is 2-[[(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-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(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-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156990043
• Molecular Formula: C48H88N2O11PS+
• Molecular Weight: 932.28 g/mol
• Exact Mass: 931.58
• IUPAC Name: 2-[[(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-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C48H87N2O11PS/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-36-47(54)58-39-42(40-60-62(56,57)59-38-37-50(3,4)5)61-48(55)43(49)41-63-45(44(51)33-32-35-46(52)53)34-30-28-26-24-22-19-17-15-13-11-9-7-2/h15,17,22,24,26,28,30,34,42-45,51H,6-14,16,18-21,23,25,27,29,31-33,35-41,49H2,1-5H3,(H-,52,53,56,57)/p+1/b17-15-,24-22-,28-26+,34-30+/t42-,43+,44+,45-/m1/s1
• InChIKey: PUSRCTCDNHMHOV-AWEOHGTJSA-O
• XLogP: 10.39
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.28
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	4
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': '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 2-[[(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-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(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-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156990043) is 2-[[(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-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(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-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(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-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CCCC(=O)O.

What is the InChIKey of 2-[[(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-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is PUSRCTCDNHMHOV-AWEOHGTJSA-O. The full InChI is InChI=1S/C48H87N2O11PS/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-36-47(54)58-39-42(40-60-62(56,57)59-38-37-50(3,4)5)61-48(55)43(49)41-63-45(44(51)33-32-35-46(52)53)34-30-28-26-24-22-19-17-15-13-11-9-7-2/h15,17,22,24,26,28,30,34,42-45,51H,6-14,16,18-21,23,25,27,29,31-33,35-41,49H2,1-5H3,(H-,52,53,56,57)/p+1/b17-15-,24-22-,28-26+,34-30+/t42-,43+,44+,45-/m1/s1.

What are the key properties of 2-[[(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-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(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-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 932.28 g/mol, XLogP of 10.39, 43 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(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-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156990043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).