[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C59H119N2O8P — CID 123805827

IUPAC[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)OCCCCCCCCCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H119N2O8P/c1-3-5-7-9-11-13-15-17-21-25-29-33-37-41-45-49-58(62)65-55-57(69-59(63)50-46-42-38-34-30-26-22-18-16-14-12-10-8-6-4-2)56-68-70(64,67-54-52-61)66-53-48-44-40-36-32-28-24-20-19-23-27-31-35-39-43-47-51-60/h57H,3-56,60-61H2,1-2H3/t57-,70?/m1/s1
InChIKeyDYIMHRJBJZXDKH-WYMQICSPSA-N
MW1015.58 g/mol
LogP18.28
Rot. Bonds60

About [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 123805827) has the molecular formula C59H119N2O8P and a molecular weight of 1015.58 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
PubChem CID123805827
Molecular FormulaC59H119N2O8P
Molecular Weight1015.58 g/mol
Exact Mass1014.87
IUPAC Name[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)OCCCCCCCCCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H119N2O8P/c1-3-5-7-9-11-13-15-17-21-25-29-33-37-41-45-49-58(62)65-55-57(69-59(63)50-46-42-38-34-30-26-22-18-16-14-12-10-8-6-4-2)56-68-70(64,67-54-52-61)66-53-48-44-40-36-32-28-24-20-19-23-27-31-35-39-43-47-51-60/h57H,3-56,60-61H2,1-2H3/t57-,70?/m1/s1
InChIKeyDYIMHRJBJZXDKH-WYMQICSPSA-N
XLogP18.28
TPSA149.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds60
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.58
LogP ≤ 518.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 123746162
[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 91355252
[(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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] tetradecanoate
CID 134745270
[(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
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] pentadecanoate
CID 134780199
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonanoyloxypropyl] dodecanoate
CID 164890063
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tricosanoate
CID 134784798

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 123805827) is [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)OCCCCCCCCCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is DYIMHRJBJZXDKH-WYMQICSPSA-N. The full InChI is InChI=1S/C59H119N2O8P/c1-3-5-7-9-11-13-15-17-21-25-29-33-37-41-45-49-58(62)65-55-57(69-59(63)50-46-42-38-34-30-26-22-18-16-14-12-10-8-6-4-2)56-68-70(64,67-54-52-61)66-53-48-44-40-36-32-28-24-20-19-23-27-31-35-39-43-47-51-60/h57H,3-56,60-61H2,1-2H3/t57-,70?/m1/s1.
What are the key properties of [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 1015.58 g/mol, XLogP of 18.28, 60 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 123805827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).