azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C70H138NO12P — CID 131871038

IUPACazane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.N
InChIInChI=1S/C70H135O12P.H3N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-67(71)77-61-65(81-69(73)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-79-83(75,76)80-64-66(82-70(74)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)62-78-68(72)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;/h65-66H,5-64H2,1-4H3,(H,75,76);1H3/t65-,66-;/m1./s1
InChIKeyUNWKEENTGBUFJJ-OERXEMDCSA-N
MW1216.84 g/mol
LogP22.12
Rot. Bonds68

About azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 131871038) has the molecular formula C70H138NO12P and a molecular weight of 1216.84 g/mol. Its IUPAC name is azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Nameazane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID131871038
Molecular FormulaC70H138NO12P
Molecular Weight1216.84 g/mol
Exact Mass1216.00
IUPAC Nameazane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.N
InChIInChI=1S/C70H135O12P.H3N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-67(71)77-61-65(81-69(73)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-79-83(75,76)80-64-66(82-70(74)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)62-78-68(72)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;/h65-66H,5-64H2,1-4H3,(H,75,76);1H3/t65-,66-;/m1./s1
InChIKeyUNWKEENTGBUFJJ-OERXEMDCSA-N
XLogP22.12
TPSA195.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds68
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.84
LogP ≤ 522.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

Analyze azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

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Related Compounds

[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate
CID 138220907
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] tricosanoate
CID 138142190
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate
CID 167530367
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 138266550
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CID 138164766
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] icosanoate
CID 138192487
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138158095
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] nonadecanoate
CID 138197064
[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate
CID 155804232
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] pentacosanoate
CID 138164724
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138204495
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate
CID 138117418

Frequently Asked Questions

What is the IUPAC name of azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 131871038) is azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.N.
What is the InChIKey of azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is UNWKEENTGBUFJJ-OERXEMDCSA-N. The full InChI is InChI=1S/C70H135O12P.H3N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-67(71)77-61-65(81-69(73)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-79-83(75,76)80-64-66(82-70(74)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)62-78-68(72)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;/h65-66H,5-64H2,1-4H3,(H,75,76);1H3/t65-,66-;/m1./s1.
What are the key properties of azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1216.84 g/mol, XLogP of 22.12, 68 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 131871038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).