[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate

C59H115N2O8P — CID 123746162

IUPAC[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)OCCCCCCCCCCCCCCCCCCN)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C59H115N2O8P/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/h17-18,21-22,57H,3-16,19-20,23-56,60-61H2,1-2H3/t57-,70?/m1/s1
InChIKeyGEFRMCFJMYKTDP-WYMQICSPSA-N
MW1011.55 g/mol
LogP17.83
Rot. Bonds58

About [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate

[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate (PubChem CID 123746162) has the molecular formula C59H115N2O8P and a molecular weight of 1011.55 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
PubChem CID123746162
Molecular FormulaC59H115N2O8P
Molecular Weight1011.55 g/mol
Exact Mass1010.84
IUPAC Name[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)OCCCCCCCCCCCCCCCCCCN)OC(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C59H115N2O8P/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/h17-18,21-22,57H,3-16,19-20,23-56,60-61H2,1-2H3/t57-,70?/m1/s1
InChIKeyGEFRMCFJMYKTDP-WYMQICSPSA-N
XLogP17.83
TPSA149.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds58
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.55
LogP ≤ 517.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate with MolForge

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Related Compounds

[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 123805827
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (Z)-tetracos-13-enoate
CID 138239208
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] (Z)-icos-11-enoate
CID 138176999
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] tetracosanoate
CID 134736302
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-9-enoyl]oxypropan-2-yl] tetracosanoate
CID 134777320
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-octadec-7-enoyl]oxypropan-2-yl] pentacosanoate
CID 134784658
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate
CID 52924514
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octanoyloxypropan-2-yl] (Z)-octadec-9-enoate
CID 138140932
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 52924549
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate
CID 52924197
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-13-enoyl]oxypropan-2-yl] (E)-icos-11-enoate
CID 134755585
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-icos-11-enoyl]oxypropyl] tricosanoate
CID 134768086

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?
The IUPAC name of [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate (CID 123746162) is [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate.
What is the SMILES notation for [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?
The canonical SMILES for [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)OCCCCCCCCCCCCCCCCCCN)OC(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?
The InChIKey is GEFRMCFJMYKTDP-WYMQICSPSA-N. The full InChI is InChI=1S/C59H115N2O8P/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/h17-18,21-22,57H,3-16,19-20,23-56,60-61H2,1-2H3/t57-,70?/m1/s1.
What are the key properties of [(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate?
[(2R)-3-[2-aminoethoxy(18-aminooctadecoxy)phosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate has a molecular weight of 1011.55 g/mol, XLogP of 17.83, 58 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-octadec-9-enoyloxypropyl] octadec-9-enoate is sourced from PubChem (CID 123746162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).