[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C60H102N2O18P2 — CID 10772662

IUPAC[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCc1ccc(OCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCOc2ccc(C)cc2)COP(=O)([O-])OCC[N+](C)(C)C)cc1
InChIInChI=1S/C60H102N2O18P2/c1-51-33-37-53(38-34-51)71-43-27-31-59(65)79-55(49-77-81(67,68)75-45-41-61(3,4)5)47-73-57(63)29-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-30-58(64)74-48-56(50-78-82(69,70)76-46-42-62(6,7)8)80-60(66)32-28-44-72-54-39-35-52(2)36-40-54/h33-40,55-56H,9-32,41-50H2,1-8H3/t55-,56-/m1/s1
InChIKeyYWJULPWJYFVBLM-JBFSERFOSA-N
MW1201.42 g/mol
LogP10.45
Rot. Bonds51

About [(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10772662) has the molecular formula C60H102N2O18P2 and a molecular weight of 1201.42 g/mol. Its IUPAC name is [(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10772662
Molecular FormulaC60H102N2O18P2
Molecular Weight1201.42 g/mol
Exact Mass1200.66
IUPAC Name[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCc1ccc(OCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCOc2ccc(C)cc2)COP(=O)([O-])OCC[N+](C)(C)C)cc1
InChIInChI=1S/C60H102N2O18P2/c1-51-33-37-53(38-34-51)71-43-27-31-59(65)79-55(49-77-81(67,68)75-45-41-61(3,4)5)47-73-57(63)29-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-30-58(64)74-48-56(50-78-82(69,70)76-46-42-62(6,7)8)80-60(66)32-28-44-72-54-39-35-52(2)36-40-54/h33-40,55-56H,9-32,41-50H2,1-8H3/t55-,56-/m1/s1
InChIKeyYWJULPWJYFVBLM-JBFSERFOSA-N
XLogP10.45
TPSA240.84 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds51
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.42
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2R)-2,3-bis[6-[4-(4-phenylphenyl)phenoxy]hexanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177476202
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757769
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
[2-(12-methoxydodecanoyloxy)-3-[32-[2-(12-methoxydodecanoyloxy)-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-32-oxodotriacontanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 85212714
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 10772662) is [(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is Cc1ccc(OCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCOc2ccc(C)cc2)COP(=O)([O-])OCC[N+](C)(C)C)cc1.
What is the InChIKey of [(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is YWJULPWJYFVBLM-JBFSERFOSA-N. The full InChI is InChI=1S/C60H102N2O18P2/c1-51-33-37-53(38-34-51)71-43-27-31-59(65)79-55(49-77-81(67,68)75-45-41-61(3,4)5)47-73-57(63)29-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-30-58(64)74-48-56(50-78-82(69,70)76-46-42-62(6,7)8)80-60(66)32-28-44-72-54-39-35-52(2)36-40-54/h33-40,55-56H,9-32,41-50H2,1-8H3/t55-,56-/m1/s1.
What are the key properties of [(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1201.42 g/mol, XLogP of 10.45, 51 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[22-[(2R)-2-[4-(4-methylphenoxy)butanoyloxy]-3-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxypropoxy]-22-oxodocosanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10772662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).