[(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate

C75H146O17P2 — CID 131829335

IUPAC[(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C75H146O17P2/c1-5-9-13-17-20-23-26-29-31-33-35-37-40-42-45-48-52-56-60-73(78)86-66-71(92-75(80)62-58-54-50-47-44-41-38-36-34-32-30-27-24-21-18-14-10-6-2)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(65-85-72(77)59-55-51-16-12-8-4)91-74(79)61-57-53-49-46-43-39-28-25-22-19-15-11-7-3/h69-71,76H,5-68H2,1-4H3,(H,81,82)(H,83,84)/t69-,70+,71+/m0/s1
InChIKeyGEHAFZDTBLYRIT-NTQFVZKBSA-N
MW1381.92 g/mol
LogP22.23
Rot. Bonds76

About [(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate

[(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate (PubChem CID 131829335) has the molecular formula C75H146O17P2 and a molecular weight of 1381.92 g/mol. Its IUPAC name is [(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate.

Molecular Properties

Compound Name[(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate
PubChem CID131829335
Molecular FormulaC75H146O17P2
Molecular Weight1381.92 g/mol
Exact Mass1381.00
IUPAC Name[(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C75H146O17P2/c1-5-9-13-17-20-23-26-29-31-33-35-37-40-42-45-48-52-56-60-73(78)86-66-71(92-75(80)62-58-54-50-47-44-41-38-36-34-32-30-27-24-21-18-14-10-6-2)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(65-85-72(77)59-55-51-16-12-8-4)91-74(79)61-57-53-49-46-43-39-28-25-22-19-15-11-7-3/h69-71,76H,5-68H2,1-4H3,(H,81,82)(H,83,84)/t69-,70+,71+/m0/s1
InChIKeyGEHAFZDTBLYRIT-NTQFVZKBSA-N
XLogP22.23
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds76
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.92
LogP ≤ 522.23
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-docosanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] tetracosanoate
CID 156951916
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] icosanoate
CID 156943864
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] tricosanoate
CID 156911661
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(tridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate
CID 156932229
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-docosanoyloxypropan-2-yl] tricosanoate
CID 131824010
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octadecanoyloxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] pentacosanoate
CID 156946548
[(2R)-1-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] tetracosanoate
CID 156951451
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] nonadecanoate
CID 156910648
[(2R)-3-[[3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 102383106
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] tricosanoate
CID 156919162
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] heptadecanoate
CID 156918186
[(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
CID 156958868

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate?
The IUPAC name of [(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate (CID 131829335) is [(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate.
What is the SMILES notation for [(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate?
The canonical SMILES for [(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate?
The InChIKey is GEHAFZDTBLYRIT-NTQFVZKBSA-N. The full InChI is InChI=1S/C75H146O17P2/c1-5-9-13-17-20-23-26-29-31-33-35-37-40-42-45-48-52-56-60-73(78)86-66-71(92-75(80)62-58-54-50-47-44-41-38-36-34-32-30-27-24-21-18-14-10-6-2)68-90-94(83,84)88-64-69(76)63-87-93(81,82)89-67-70(65-85-72(77)59-55-51-16-12-8-4)91-74(79)61-57-53-49-46-43-39-28-25-22-19-15-11-7-3/h69-71,76H,5-68H2,1-4H3,(H,81,82)(H,83,84)/t69-,70+,71+/m0/s1.
What are the key properties of [(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate?
[(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate has a molecular weight of 1381.92 g/mol, XLogP of 22.23, 76 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate is sourced from PubChem (CID 131829335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).