[(2R)-1-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate

C48H92O17P2 — CID 166606255

IUPAC[(2R)-1-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC)OC(=O)CCCCC
InChIInChI=1S/C48H92O17P2/c1-5-9-13-16-17-18-19-20-21-22-23-24-25-27-31-35-48(53)65-44(39-59-46(51)33-30-26-14-10-6-2)41-63-67(56,57)61-37-42(49)36-60-66(54,55)62-40-43(64-47(52)34-28-12-8-4)38-58-45(50)32-29-15-11-7-3/h42-44,49H,5-41H2,1-4H3,(H,54,55)(H,56,57)/t42-,43-,44-/m1/s1
InChIKeySHSRJKBHQBAETE-FAQPUFNASA-N
MW1003.19 g/mol
LogP11.70
Rot. Bonds49

About [(2R)-1-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate

[(2R)-1-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate (PubChem CID 166606255) has the molecular formula C48H92O17P2 and a molecular weight of 1003.19 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[(2R)-1-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate
PubChem CID166606255
Molecular FormulaC48H92O17P2
Molecular Weight1003.19 g/mol
Exact Mass1002.58
IUPAC Name[(2R)-1-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC)OC(=O)CCCCC
InChIInChI=1S/C48H92O17P2/c1-5-9-13-16-17-18-19-20-21-22-23-24-25-27-31-35-48(53)65-44(39-59-46(51)33-30-26-14-10-6-2)41-63-67(56,57)61-37-42(49)36-60-66(54,55)62-40-43(64-47(52)34-28-12-8-4)38-58-45(50)32-29-15-11-7-3/h42-44,49H,5-41H2,1-4H3,(H,54,55)(H,56,57)/t42-,43-,44-/m1/s1
InChIKeySHSRJKBHQBAETE-FAQPUFNASA-N
XLogP11.70
TPSA236.95 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds49
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.19
LogP ≤ 511.70
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-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-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-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate?
The IUPAC name of [(2R)-1-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate (CID 166606255) is [(2R)-1-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate.
What is the SMILES notation for [(2R)-1-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate?
The canonical SMILES for [(2R)-1-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCC)OC(=O)CCCCC.
What is the InChIKey of [(2R)-1-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate?
The InChIKey is SHSRJKBHQBAETE-FAQPUFNASA-N. The full InChI is InChI=1S/C48H92O17P2/c1-5-9-13-16-17-18-19-20-21-22-23-24-25-27-31-35-48(53)65-44(39-59-46(51)33-30-26-14-10-6-2)41-63-67(56,57)61-37-42(49)36-60-66(54,55)62-40-43(64-47(52)34-28-12-8-4)38-58-45(50)32-29-15-11-7-3/h42-44,49H,5-41H2,1-4H3,(H,54,55)(H,56,57)/t42-,43-,44-/m1/s1.
What are the key properties of [(2R)-1-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate?
[(2R)-1-[[(2R)-3-[[(2R)-3-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate has a molecular weight of 1003.19 g/mol, XLogP of 11.70, 49 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-heptanoyloxy-2-hexanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] octadecanoate is sourced from PubChem (CID 166606255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).