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-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C46H84N2O11PS+ — CID 156989427

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-pentadecanoyloxypropoxy]-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-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156989427) has the molecular formula C46H84N2O11PS+ and a molecular weight of 904.22 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-pentadecanoyloxypropoxy]-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-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156989427
• Molecular Formula: C46H84N2O11PS+
• Molecular Weight: 904.22 g/mol
• Exact Mass: 903.55
• 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-pentadecanoyloxypropoxy]-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)CCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C46H83N2O11PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-32-43(42(49)31-30-33-44(50)51)61-39-41(47)46(53)59-40(38-58-60(54,55)57-36-35-48(3,4)5)37-56-45(52)34-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,24,26,28,32,40-43,49H,6-13,15,17-19,21,23,25,27,29-31,33-39,47H2,1-5H3,(H-,50,51,54,55)/p+1/b16-14-,22-20-,26-24+,32-28+/t40-,41+,42+,43-/m1/s1
• InChIKey: VVKSLJUWHRYKOX-VPCONORLSA-O
• XLogP: 9.61
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.22
LogP ≤ 5	9.61
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-pentadecanoyloxypropoxy]-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-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156989427) 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-pentadecanoyloxypropoxy]-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-pentadecanoyloxypropoxy]-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-pentadecanoyloxypropoxy]-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)CCCCCCCCCCCCCC)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-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is VVKSLJUWHRYKOX-VPCONORLSA-O. The full InChI is InChI=1S/C46H83N2O11PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-32-43(42(49)31-30-33-44(50)51)61-39-41(47)46(53)59-40(38-58-60(54,55)57-36-35-48(3,4)5)37-56-45(52)34-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,24,26,28,32,40-43,49H,6-13,15,17-19,21,23,25,27,29-31,33-39,47H2,1-5H3,(H-,50,51,54,55)/p+1/b16-14-,22-20-,26-24+,32-28+/t40-,41+,42+,43-/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-pentadecanoyloxypropoxy]-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-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 904.22 g/mol, XLogP of 9.61, 41 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-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156989427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).