[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H87N2O7P — CID 70679175

IUPAC[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
InChIInChI=1S/C43H87N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-42(47)43(48)44-40(38-52-53(49,50)51-37-36-45(4,5)6)41(46)34-31-28-25-23-20-21-24-27-30-33-39(2)3/h31,34,39-42,46-47H,7-30,32-33,35-38H2,1-6H3,(H-,44,48,49,50)/b34-31+/t40-,41+,42?/m0/s1
InChIKeyAPDOHCXNXAIUDD-SNEAHRROSA-N
MW775.15 g/mol
LogP10.17
Rot. Bonds39

About [(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 70679175) has the molecular formula C43H87N2O7P and a molecular weight of 775.15 g/mol. Its IUPAC name is [(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID70679175
Molecular FormulaC43H87N2O7P
Molecular Weight775.15 g/mol
Exact Mass774.63
IUPAC Name[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
InChIInChI=1S/C43H87N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-42(47)43(48)44-40(38-52-53(49,50)51-37-36-45(4,5)6)41(46)34-31-28-25-23-20-21-24-27-30-33-39(2)3/h31,34,39-42,46-47H,7-30,32-33,35-38H2,1-6H3,(H-,44,48,49,50)/b34-31+/t40-,41+,42?/m0/s1
InChIKeyAPDOHCXNXAIUDD-SNEAHRROSA-N
XLogP10.17
TPSA128.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.15
LogP ≤ 510.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 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

[(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679187
[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679245
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 70679248
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 70679113
[(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679155
[(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)docos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134748113
[(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138255181
[(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 171323421
[(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 171317843
[(E)-2-(docosanoylamino)-3-hydroxyhexacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138231840
[(E)-3-hydroxy-2-(tetratriacontanoylamino)docos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138311211
[(E)-3-hydroxy-2-(pentadecanoylamino)triacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138220257

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 70679175) is [(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C.
What is the InChIKey of [(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is APDOHCXNXAIUDD-SNEAHRROSA-N. The full InChI is InChI=1S/C43H87N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-42(47)43(48)44-40(38-52-53(49,50)51-37-36-45(4,5)6)41(46)34-31-28-25-23-20-21-24-27-30-33-39(2)3/h31,34,39-42,46-47H,7-30,32-33,35-38H2,1-6H3,(H-,44,48,49,50)/b34-31+/t40-,41+,42?/m0/s1.
What are the key properties of [(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 775.15 g/mol, XLogP of 10.17, 39 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 70679175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).