[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate

C51H104NO7P — CID 100920722

IUPAC[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
SMILESCCCCCCCCCCCCCCCCO[C@@H](COC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C51H104NO7P/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-45-56-50(48-59-60(54,55)58-46-44-52)47-57-51(53)49(42-39-36-33-30-27-23-20-17-14-11-8-5-2)43-40-37-34-31-28-24-21-18-15-12-9-6-3/h49-50H,4-48,52H2,1-3H3,(H,54,55)/t50-/m0/s1
InChIKeyVZZRKACVOKNWAT-DPDRHGIRSA-N
MW874.37 g/mol
LogP16.29
Rot. Bonds51

About [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate (PubChem CID 100920722) has the molecular formula C51H104NO7P and a molecular weight of 874.37 g/mol. Its IUPAC name is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate.

Molecular Properties

Compound Name[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
PubChem CID100920722
Molecular FormulaC51H104NO7P
Molecular Weight874.37 g/mol
Exact Mass873.76
IUPAC Name[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
SMILESCCCCCCCCCCCCCCCCO[C@@H](COC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C51H104NO7P/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-45-56-50(48-59-60(54,55)58-46-44-52)47-57-51(53)49(42-39-36-33-30-27-23-20-17-14-11-8-5-2)43-40-37-34-31-28-24-21-18-15-12-9-6-3/h49-50H,4-48,52H2,1-3H3,(H,54,55)/t50-/m0/s1
InChIKeyVZZRKACVOKNWAT-DPDRHGIRSA-N
XLogP16.29
TPSA117.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds51
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.37
LogP ≤ 516.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate 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

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-ethylhexanoate
CID 101215337
[(2S)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
CID 100920727
2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837
2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
CID 175554203
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate
CID 175639671
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propyl] octadecanoate
CID 175190223
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadeca-9,12-dienoxypropyl] hexadecanoate
CID 90866110
methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate
CID 88909302
2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate
CID 87317256
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
2-[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl]tetradecanoic acid
CID 175196043
9-O-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropan-2-yl] 1-O-octyl nonanedioate
CID 176659118

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate?
The IUPAC name of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate (CID 100920722) is [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate.
What is the SMILES notation for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate?
The canonical SMILES for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate is CCCCCCCCCCCCCCCCO[C@@H](COC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate?
The InChIKey is VZZRKACVOKNWAT-DPDRHGIRSA-N. The full InChI is InChI=1S/C51H104NO7P/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-45-56-50(48-59-60(54,55)58-46-44-52)47-57-51(53)49(42-39-36-33-30-27-23-20-17-14-11-8-5-2)43-40-37-34-31-28-24-21-18-15-12-9-6-3/h49-50H,4-48,52H2,1-3H3,(H,54,55)/t50-/m0/s1.
What are the key properties of [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate?
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate has a molecular weight of 874.37 g/mol, XLogP of 16.29, 51 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate is sourced from PubChem (CID 100920722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).