azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C46H92NO11P — CID 134694929

IUPACazane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCCC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCCCC.N
InChIInChI=1S/C46H89O11P.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45(48)54-41-43(42-56-58(50,51)55-38-34-37-44(47)53-40-39-52-3)57-46(49)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h43H,4-42H2,1-3H3,(H,50,51);1H3
InChIKeyHGPIPGLYRWIXIZ-UHFFFAOYSA-N
MW866.21 g/mol
LogP13.23
Rot. Bonds46

About azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 134694929) has the molecular formula C46H92NO11P and a molecular weight of 866.21 g/mol. Its IUPAC name is azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Nameazane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
PubChem CID134694929
Molecular FormulaC46H92NO11P
Molecular Weight866.21 g/mol
Exact Mass865.64
IUPAC Nameazane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCCC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCCCC.N
InChIInChI=1S/C46H89O11P.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45(48)54-41-43(42-56-58(50,51)55-38-34-37-44(47)53-40-39-52-3)57-46(49)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h43H,4-42H2,1-3H3,(H,50,51);1H3
InChIKeyHGPIPGLYRWIXIZ-UHFFFAOYSA-N
XLogP13.23
TPSA178.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds46
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.21
LogP ≤ 513.23
H-Bond Donors ≤ 52
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'}

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Related Compounds

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate
CID 159926136
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[(2R)-2-heptanoyloxy-3-[[(2S)-3-[2-heptanoyloxyethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octanoate
CID 166449441
[(2S)-1-[3-aminopropoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentadecanoate
CID 176746508
[(2S)-3-[3-aminopropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadecanoate
CID 176746427
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 75293696
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] heptanoate
CID 101054895
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexanoyloxypropyl] octadecanoate
CID 42627604
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexacosanoate
CID 134727705
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] tetradecanoate
CID 134745270
[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

Frequently Asked Questions

What is the IUPAC name of azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 134694929) is azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCCC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCCCC.N.
What is the InChIKey of azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is HGPIPGLYRWIXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89O11P.H3N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-45(48)54-41-43(42-56-58(50,51)55-38-34-37-44(47)53-40-39-52-3)57-46(49)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h43H,4-42H2,1-3H3,(H,50,51);1H3.
What are the key properties of azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 866.21 g/mol, XLogP of 13.23, 46 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 134694929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).