[(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C44H84NO10P — CID 88878405

IUPAC[(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESC=COC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84NO10P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)52-39-41(40-54-56(49,50)53-38-37-45-44(48)51-6-3)55-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6,41H,3-5,7-40H2,1-2H3,(H,45,48)(H,49,50)/t41-/m1/s1
InChIKeyCCPCBXPFMYKBQK-VQJSHJPSSA-N
MW818.13 g/mol
LogP12.97
Rot. Bonds43

About [(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

[(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 88878405) has the molecular formula C44H84NO10P and a molecular weight of 818.13 g/mol. Its IUPAC name is [(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
PubChem CID88878405
Molecular FormulaC44H84NO10P
Molecular Weight818.13 g/mol
Exact Mass817.58
IUPAC Name[(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESC=COC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84NO10P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)52-39-41(40-54-56(49,50)53-38-37-45-44(48)51-6-3)55-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6,41H,3-5,7-40H2,1-2H3,(H,45,48)(H,49,50)/t41-/m1/s1
InChIKeyCCPCBXPFMYKBQK-VQJSHJPSSA-N
XLogP12.97
TPSA146.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.13
LogP ≤ 512.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane
CID 172875062
[3-[hydroxy-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 118148239
[(2R)-3-[hydroxy-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 118698114
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 14299940
[3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 88559392
(Z)-4-[2-[2,3-di(dodecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylamino]-4-oxobut-2-enoic acid
CID 172538487
[3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139501060
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] hexacosanoate
CID 134762256
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] docosanoate
CID 138165440
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonanoyloxypropyl] dodecanoate
CID 164890063

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 88878405) is [(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is C=COC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is CCPCBXPFMYKBQK-VQJSHJPSSA-N. The full InChI is InChI=1S/C44H84NO10P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(46)52-39-41(40-54-56(49,50)53-38-37-45-44(48)51-6-3)55-43(47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6,41H,3-5,7-40H2,1-2H3,(H,45,48)(H,49,50)/t41-/m1/s1.
What are the key properties of [(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
[(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 818.13 g/mol, XLogP of 12.97, 43 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 88878405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).