[(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane

C48H95N2O11PS — CID 172872940

IUPAC[(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane
SMILESC.CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCNC(=O)CCS)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H91N2O11PS.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(51)57-41-43(42-59-61(54,55)58-39-37-49-47(53)56-38-36-48-44(50)35-40-62)60-46(52)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h43,62H,3-42H2,1-2H3,(H,48,50)(H,49,53)(H,54,55);1H4/t43-;/m1./s1
InChIKeyFOBBVHQSSKUSAW-PNGJSFTGSA-N
MW939.33 g/mol
LogP12.90
Rot. Bonds47

About [(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane

[(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane (PubChem CID 172872940) has the molecular formula C48H95N2O11PS and a molecular weight of 939.33 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane.

Molecular Properties

Compound Name[(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane
PubChem CID172872940
Molecular FormulaC48H95N2O11PS
Molecular Weight939.33 g/mol
Exact Mass938.64
IUPAC Name[(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane
SMILESC.CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCNC(=O)CCS)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H91N2O11PS.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(51)57-41-43(42-59-61(54,55)58-39-37-49-47(53)56-38-36-48-44(50)35-40-62)60-46(52)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h43,62H,3-42H2,1-2H3,(H,48,50)(H,49,53)(H,54,55);1H4/t43-;/m1./s1
InChIKeyFOBBVHQSSKUSAW-PNGJSFTGSA-N
XLogP12.90
TPSA175.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds47
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.33
LogP ≤ 512.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane with MolForge

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Related Compounds

[3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane
CID 172875062
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[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
[(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
[(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101379939
[3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate
CID 162488189
3-[2-[2-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethoxy]propanoic acid
CID 172946180
[(2R)-1-hexadecanoyloxy-3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 91666436
[2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 22088482

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane?
The IUPAC name of [(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane (CID 172872940) is [(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane.
What is the SMILES notation for [(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane?
The canonical SMILES for [(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane is C.CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)OCCNC(=O)CCS)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane?
The InChIKey is FOBBVHQSSKUSAW-PNGJSFTGSA-N. The full InChI is InChI=1S/C47H91N2O11PS.CH4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(51)57-41-43(42-59-61(54,55)58-39-37-49-47(53)56-38-36-48-44(50)35-40-62)60-46(52)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h43,62H,3-42H2,1-2H3,(H,48,50)(H,49,53)(H,54,55);1H4/t43-;/m1./s1.
What are the key properties of [(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane?
[(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane has a molecular weight of 939.33 g/mol, XLogP of 12.90, 47 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[hydroxy-[2-[2-(3-sulfanylpropanoylamino)ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate;methane is sourced from PubChem (CID 172872940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).