2-[[(2R)-3-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C55H96N2O12PS+ — CID 156996057

About 2-[[(2R)-3-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156996057) has the molecular formula C55H96N2O12PS+ and a molecular weight of 1040.42 g/mol. Its IUPAC name is 2-[[(2R)-3-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156996057
• Molecular Formula: C55H96N2O12PS+
• Molecular Weight: 1040.42 g/mol
• Exact Mass: 1039.64
• IUPAC Name: 2-[[(2R)-3-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCc1oc(CCCCC)c(C)c1C)[C@@H](O)CCCC(=O)O
• InChI: InChI=1S/C55H95N2O12PS/c1-8-10-12-13-14-15-16-17-21-24-27-31-37-52(49(58)34-33-38-53(59)60)71-44-48(56)55(62)65-42-47(43-67-70(63,64)66-41-40-57(5,6)7)68-54(61)39-32-28-25-22-19-18-20-23-26-30-36-51-46(4)45(3)50(69-51)35-29-11-9-2/h14-15,17,21,24,27,31,37,47-49,52,58H,8-13,16,18-20,22-23,25-26,28-30,32-36,38-44,56H2,1-7H3,(H-,59,60,63,64)/p+1/b15-14-,21-17-,27-24+,37-31+/t47-,48+,49+,52-/m1/s1
• InChIKey: LQWMPTKHMRTGEA-QGGIUZPKSA-O
• XLogP: 12.00
• TPSA: 205.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.42
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	4
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 2-[[(2R)-3-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156996057) is 2-[[(2R)-3-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCc1oc(CCCCC)c(C)c1C)[C@@H](O)CCCC(=O)O.

What is the InChIKey of 2-[[(2R)-3-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is LQWMPTKHMRTGEA-QGGIUZPKSA-O. The full InChI is InChI=1S/C55H95N2O12PS/c1-8-10-12-13-14-15-16-17-21-24-27-31-37-52(49(58)34-33-38-53(59)60)71-44-48(56)55(62)65-42-47(43-67-70(63,64)66-41-40-57(5,6)7)68-54(61)39-32-28-25-22-19-18-20-23-26-30-36-51-46(4)45(3)50(69-51)35-29-11-9-2/h14-15,17,21,24,27,31,37,47-49,52,58H,8-13,16,18-20,22-23,25-26,28-30,32-36,38-44,56H2,1-7H3,(H-,59,60,63,64)/p+1/b15-14-,21-17-,27-24+,37-31+/t47-,48+,49+,52-/m1/s1.

What are the key properties of 2-[[(2R)-3-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1040.42 g/mol, XLogP of 12.00, 45 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[(2R)-2-amino-3-[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanylpropanoyl]oxy-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156996057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).