[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate

C65H126O17P2 — CID 163201272

IUPAC[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C65H126O17P2/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-63(68)75-55-61(81-59(4)66)57-79-83(71,72)77-53-60(67)54-78-84(73,74)80-58-62(82-65(70)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)56-76-64(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h60-62,67H,5-58H2,1-4H3,(H,71,72)(H,73,74)/t60-,61-,62-/m1/s1
InChIKeyANLOZGNHIDOTPQ-DLAFNDBQSA-N
MW1241.65 g/mol
LogP18.33
Rot. Bonds66

About [(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate

[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate (PubChem CID 163201272) has the molecular formula C65H126O17P2 and a molecular weight of 1241.65 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate
PubChem CID163201272
Molecular FormulaC65H126O17P2
Molecular Weight1241.65 g/mol
Exact Mass1240.85
IUPAC Name[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C65H126O17P2/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-63(68)75-55-61(81-59(4)66)57-79-83(71,72)77-53-60(67)54-78-84(73,74)80-58-62(82-65(70)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)56-76-64(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h60-62,67H,5-58H2,1-4H3,(H,71,72)(H,73,74)/t60-,61-,62-/m1/s1
InChIKeyANLOZGNHIDOTPQ-DLAFNDBQSA-N
XLogP18.33
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds66
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.65
LogP ≤ 518.33
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-acetyloxy-3-[[(2S)-3-[[(2R)-2-acetyloxy-3-butanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 155295761
[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 156916009
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] heptadecanoate
CID 131823581
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate
CID 156918988
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] tetracosanoate
CID 156944032
[(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 156912440
[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-henicosanoyloxypropan-2-yl] pentacosanoate
CID 156926953
[(2R)-3-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetracosanoyloxypropyl] tetracosanoate
CID 156927520
[(2R)-1-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosanoyloxypropan-2-yl] docosanoate
CID 156935243
[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] docosanoate
CID 131825482
[(2R)-1-heptadecanoyloxy-3-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] pentacosanoate
CID 156920311
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tridecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] tetracosanoate
CID 156917034

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate?
The IUPAC name of [(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate (CID 163201272) is [(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate?
The canonical SMILES for [(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate?
The InChIKey is ANLOZGNHIDOTPQ-DLAFNDBQSA-N. The full InChI is InChI=1S/C65H126O17P2/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-63(68)75-55-61(81-59(4)66)57-79-83(71,72)77-53-60(67)54-78-84(73,74)80-58-62(82-65(70)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)56-76-64(69)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h60-62,67H,5-58H2,1-4H3,(H,71,72)(H,73,74)/t60-,61-,62-/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate?
[(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate has a molecular weight of 1241.65 g/mol, XLogP of 18.33, 66 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] octadecanoate is sourced from PubChem (CID 163201272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).