[(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate

C43H62NO8P — CID 18605407

IUPAC[(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)CC
InChIInChI=1S/C43H62NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-25-32-42(46)49-35-40(52-41(45)4-2)36-51-53(47,48)50-34-33-44-43(37-26-19-16-20-27-37,38-28-21-17-22-29-38)39-30-23-18-24-31-39/h16-24,26-31,40,44H,3-15,25,32-36H2,1-2H3,(H,47,48)/t40-/m1/s1
InChIKeyUOEXOHMNQUTVBQ-RRHRGVEJSA-N
MW751.94 g/mol
LogP10.05
Rot. Bonds29

About [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate

[(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate (PubChem CID 18605407) has the molecular formula C43H62NO8P and a molecular weight of 751.94 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate
PubChem CID18605407
Molecular FormulaC43H62NO8P
Molecular Weight751.94 g/mol
Exact Mass751.42
IUPAC Name[(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)CC
InChIInChI=1S/C43H62NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-25-32-42(46)49-35-40(52-41(45)4-2)36-51-53(47,48)50-34-33-44-43(37-26-19-16-20-27-37,38-28-21-17-22-29-38)39-30-23-18-24-31-39/h16-24,26-31,40,44H,3-15,25,32-36H2,1-2H3,(H,47,48)/t40-/m1/s1
InChIKeyUOEXOHMNQUTVBQ-RRHRGVEJSA-N
XLogP10.05
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.94
LogP ≤ 510.05
H-Bond Donors ≤ 52
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-3-trityloxypropan-2-yl] icosa-5,8,11,14-tetraenoate
CID 54363544
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-propanoyloxypropyl] hexanoate
CID 128963611
[3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139501060
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 89393533
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-propanoyloxypropan-2-yl] undecanoate
CID 135393492
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate
CID 6426734
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] octadecanoate
CID 134754041
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate
CID 52924091

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate (CID 18605407) is [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)CC.
What is the InChIKey of [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate?
The InChIKey is UOEXOHMNQUTVBQ-RRHRGVEJSA-N. The full InChI is InChI=1S/C43H62NO8P/c1-3-5-6-7-8-9-10-11-12-13-14-15-25-32-42(46)49-35-40(52-41(45)4-2)36-51-53(47,48)50-34-33-44-43(37-26-19-16-20-27-37,38-28-21-17-22-29-38)39-30-23-18-24-31-39/h16-24,26-31,40,44H,3-15,25,32-36H2,1-2H3,(H,47,48)/t40-/m1/s1.
What are the key properties of [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate?
[(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate has a molecular weight of 751.94 g/mol, XLogP of 10.05, 29 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[hydroxy-[2-(tritylamino)ethoxy]phosphoryl]oxy-2-propanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 18605407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).