[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate

C62H120O17P2 — CID 171393563

IUPAC[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C62H120O17P2/c1-5-9-13-17-21-24-26-27-28-29-31-34-37-41-45-49-62(67)78-57(52-72-59(64)46-42-38-20-16-12-8-4)54-76-80(68,69)74-50-56(63)51-75-81(70,71)77-55-58(79-61(66)48-44-40-36-32-23-19-15-11-7-3)53-73-60(65)47-43-39-35-33-30-25-22-18-14-10-6-2/h56-58,63H,5-55H2,1-4H3,(H,68,69)(H,70,71)/t56-,57+,58+/m0/s1
InChIKeyXPYPSDAXYHBXAR-FOCARYSPSA-N
MW1199.57 g/mol
LogP17.16
Rot. Bonds63

About [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate

[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate (PubChem CID 171393563) has the molecular formula C62H120O17P2 and a molecular weight of 1199.57 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate
PubChem CID171393563
Molecular FormulaC62H120O17P2
Molecular Weight1199.57 g/mol
Exact Mass1198.80
IUPAC Name[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C62H120O17P2/c1-5-9-13-17-21-24-26-27-28-29-31-34-37-41-45-49-62(67)78-57(52-72-59(64)46-42-38-20-16-12-8-4)54-76-80(68,69)74-50-56(63)51-75-81(70,71)77-55-58(79-61(66)48-44-40-36-32-23-19-15-11-7-3)53-73-60(65)47-43-39-35-33-30-25-22-18-14-10-6-2/h56-58,63H,5-55H2,1-4H3,(H,68,69)(H,70,71)/t56-,57+,58+/m0/s1
InChIKeyXPYPSDAXYHBXAR-FOCARYSPSA-N
XLogP17.16
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds63
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.57
LogP ≤ 517.16
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'}

Analyze [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate?
The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate (CID 171393563) is [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate.
What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate?
The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate?
The InChIKey is XPYPSDAXYHBXAR-FOCARYSPSA-N. The full InChI is InChI=1S/C62H120O17P2/c1-5-9-13-17-21-24-26-27-28-29-31-34-37-41-45-49-62(67)78-57(52-72-59(64)46-42-38-20-16-12-8-4)54-76-80(68,69)74-50-56(63)51-75-81(70,71)77-55-58(79-61(66)48-44-40-36-32-23-19-15-11-7-3)53-73-60(65)47-43-39-35-33-30-25-22-18-14-10-6-2/h56-58,63H,5-55H2,1-4H3,(H,68,69)(H,70,71)/t56-,57+,58+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate?
[(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate has a molecular weight of 1199.57 g/mol, XLogP of 17.16, 63 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-nonanoyloxypropan-2-yl] octadecanoate is sourced from PubChem (CID 171393563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).