[(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate

C49H94O17P2 — CID 163183473

IUPAC[(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCC
InChIInChI=1S/C49H94O17P2/c1-5-9-12-15-17-19-20-21-22-23-24-26-28-30-33-36-49(54)65-44(39-59-46(51)8-4)41-63-67(55,56)61-37-43(50)38-62-68(57,58)64-42-45(66-48(53)35-31-14-11-7-3)40-60-47(52)34-32-29-27-25-18-16-13-10-6-2/h43-45,50H,5-42H2,1-4H3,(H,55,56)(H,57,58)/t43-,44-,45-/m1/s1
InChIKeyZLSZVBZLVHUMLH-HRGNWNEMSA-N
MW1017.22 g/mol
LogP12.09
Rot. Bonds50

About [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate

[(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate (PubChem CID 163183473) has the molecular formula C49H94O17P2 and a molecular weight of 1017.22 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate
PubChem CID163183473
Molecular FormulaC49H94O17P2
Molecular Weight1017.22 g/mol
Exact Mass1016.60
IUPAC Name[(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCC
InChIInChI=1S/C49H94O17P2/c1-5-9-12-15-17-19-20-21-22-23-24-26-28-30-33-36-49(54)65-44(39-59-46(51)8-4)41-63-67(55,56)61-37-43(50)38-62-68(57,58)64-42-45(66-48(53)35-31-14-11-7-3)40-60-47(52)34-32-29-27-25-18-16-13-10-6-2/h43-45,50H,5-42H2,1-4H3,(H,55,56)(H,57,58)/t43-,44-,45-/m1/s1
InChIKeyZLSZVBZLVHUMLH-HRGNWNEMSA-N
XLogP12.09
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds50
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.22
LogP ≤ 512.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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)-1-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentanoyloxy-3-propanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] octadecanoate
CID 163410135
[(2R)-1-[[(2S)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] undecanoate
CID 162639735
[(2R)-2-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] heptanoate
CID 175646722
[(2R)-1-butanoyloxy-3-[[(2R)-3-[[(2R)-2-butanoyloxy-3-propanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] heptanoate
CID 171362209
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] docosanoate
CID 156913865
[(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
CID 131829382
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tridecanoate
CID 131823510
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate
CID 156915802
[(2R)-1-henicosanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate
CID 156921500
[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate
CID 171393563
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(tridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] icosanoate
CID 156932490
[(2R)-2-docosanoyloxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-icosanoyloxy-3-pentadecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate
CID 156952957

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate?
The IUPAC name of [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate (CID 163183473) is [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate.
What is the SMILES notation for [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate?
The canonical SMILES for [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCC.
What is the InChIKey of [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate?
The InChIKey is ZLSZVBZLVHUMLH-HRGNWNEMSA-N. The full InChI is InChI=1S/C49H94O17P2/c1-5-9-12-15-17-19-20-21-22-23-24-26-28-30-33-36-49(54)65-44(39-59-46(51)8-4)41-63-67(55,56)61-37-43(50)38-62-68(57,58)64-42-45(66-48(53)35-31-14-11-7-3)40-60-47(52)34-32-29-27-25-18-16-13-10-6-2/h43-45,50H,5-42H2,1-4H3,(H,55,56)(H,57,58)/t43-,44-,45-/m1/s1.
What are the key properties of [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate?
[(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate has a molecular weight of 1017.22 g/mol, XLogP of 12.09, 50 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2R)-3-[[(2R)-3-dodecanoyloxy-2-heptanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-propanoyloxypropan-2-yl] octadecanoate is sourced from PubChem (CID 163183473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).