[(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C77H138F4NO24P — CID 127239855

IUPAC[(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H138F4NO24P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-72(84)102-66-68(105-73(85)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)67-104-107(87,88)103-40-37-82-71(83)35-38-89-41-43-91-45-47-93-49-51-95-53-55-97-57-59-99-61-63-101-64-62-100-60-58-98-56-54-96-52-50-94-48-46-92-44-42-90-39-36-74(86)106-77-75(80)69(78)65-70(79)76(77)81/h65,68H,3-64,66-67H2,1-2H3,(H,82,83)(H,87,88)/t68-/m1/s1
InChIKeyRILLZKZQGNQTCL-GMHPVODTSA-N
MW1568.90 g/mol
LogP14.37
Rot. Bonds85

About [(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

[(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 127239855) has the molecular formula C77H138F4NO24P and a molecular weight of 1568.90 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
PubChem CID127239855
Molecular FormulaC77H138F4NO24P
Molecular Weight1568.90 g/mol
Exact Mass1567.93
IUPAC Name[(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H138F4NO24P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-72(84)102-66-68(105-73(85)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)67-104-107(87,88)103-40-37-82-71(83)35-38-89-41-43-91-45-47-93-49-51-95-53-55-97-57-59-99-61-63-101-64-62-100-60-58-98-56-54-96-52-50-94-48-46-92-44-42-90-39-36-74(86)106-77-75(80)69(78)65-70(79)76(77)81/h65,68H,3-64,66-67H2,1-2H3,(H,82,83)(H,87,88)/t68-/m1/s1
InChIKeyRILLZKZQGNQTCL-GMHPVODTSA-N
XLogP14.37
TPSA283.75 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds85
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001568.90
LogP ≤ 514.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate with MolForge

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Related Compounds

[(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101379939
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 14299940
[3-[2-[[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 172770537
[(2R)-3-[hydroxy-[2-[5-[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-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoylamino]ethoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 177115609
[3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 88559392
[(2R)-1-dodecanoyloxy-3-[2-[3-[[3-[2-[[(2R)-3-dodecanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 15895498
2-[4,7-bis(carboxymethyl)-10-[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-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155906836
[(2R)-1-hexadecanoyloxy-3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 91666436
[3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate
CID 162488189
[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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 127239855) is [(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is RILLZKZQGNQTCL-GMHPVODTSA-N. The full InChI is InChI=1S/C77H138F4NO24P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-72(84)102-66-68(105-73(85)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)67-104-107(87,88)103-40-37-82-71(83)35-38-89-41-43-91-45-47-93-49-51-95-53-55-97-57-59-99-61-63-101-64-62-100-60-58-98-56-54-96-52-50-94-48-46-92-44-42-90-39-36-74(86)106-77-75(80)69(78)65-70(79)76(77)81/h65,68H,3-64,66-67H2,1-2H3,(H,82,83)(H,87,88)/t68-/m1/s1.
What are the key properties of [(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
[(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 1568.90 g/mol, XLogP of 14.37, 85 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[hydroxy-[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,3,5,6-tetrafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 127239855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).