[(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C39H78NO8P — CID 172897709

IUPAC[(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC[C@H](C)CC
InChIInChI=1S/C39H78NO8P/c1-7-9-10-11-12-13-14-15-16-17-21-24-27-30-38(41)45-34-37(35-47-49(43,44)46-33-32-40(4,5)6)48-39(42)31-28-25-22-19-18-20-23-26-29-36(3)8-2/h36-37H,7-35H2,1-6H3/t36-,37-/m1/s1
InChIKeyWJIZATXJPUTHHS-FZNHDDJXSA-N
MW720.03 g/mol
LogP10.08
Rot. Bonds36

About [(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 172897709) has the molecular formula C39H78NO8P and a molecular weight of 720.03 g/mol. Its IUPAC name is [(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID172897709
Molecular FormulaC39H78NO8P
Molecular Weight720.03 g/mol
Exact Mass719.55
IUPAC Name[(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC[C@H](C)CC
InChIInChI=1S/C39H78NO8P/c1-7-9-10-11-12-13-14-15-16-17-21-24-27-30-38(41)45-34-37(35-47-49(43,44)46-33-32-40(4,5)6)48-39(42)31-28-25-22-19-18-20-23-26-29-36(3)8-2/h36-37H,7-35H2,1-6H3/t36-,37-/m1/s1
InChIKeyWJIZATXJPUTHHS-FZNHDDJXSA-N
XLogP10.08
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.03
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(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
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104
[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778583
(2-nonadecanoyloxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779165

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 172897709) is [(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC[C@H](C)CC.
What is the InChIKey of [(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is WJIZATXJPUTHHS-FZNHDDJXSA-N. The full InChI is InChI=1S/C39H78NO8P/c1-7-9-10-11-12-13-14-15-16-17-21-24-27-30-38(41)45-34-37(35-47-49(43,44)46-33-32-40(4,5)6)48-39(42)31-28-25-22-19-18-20-23-26-29-36(3)8-2/h36-37H,7-35H2,1-6H3/t36-,37-/m1/s1.
What are the key properties of [(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 720.03 g/mol, XLogP of 10.08, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 172897709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).