[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C51H92NO13P — CID 58418345

IUPAC[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCCC(=O)CCCC(=O)ON1C(=O)CCC1=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H92NO13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-49(56)61-43-46(64-50(57)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)44-63-66(59,60)62-42-34-36-45(53)35-33-39-51(58)65-52-47(54)40-41-48(52)55/h46H,3-44H2,1-2H3,(H,59,60)
InChIKeyDUIHXBISRCUKDW-UHFFFAOYSA-N
MW958.26 g/mol
LogP13.22
Rot. Bonds48

About [3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 58418345) has the molecular formula C51H92NO13P and a molecular weight of 958.26 g/mol. Its IUPAC name is [3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
PubChem CID58418345
Molecular FormulaC51H92NO13P
Molecular Weight958.26 g/mol
Exact Mass957.63
IUPAC Name[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCCC(=O)CCCC(=O)ON1C(=O)CCC1=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H92NO13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-49(56)61-43-46(64-50(57)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)44-63-66(59,60)62-42-34-36-45(53)35-33-39-51(58)65-52-47(54)40-41-48(52)55/h46H,3-44H2,1-2H3,(H,59,60)
InChIKeyDUIHXBISRCUKDW-UHFFFAOYSA-N
XLogP13.22
TPSA189.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.26
LogP ≤ 513.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate with MolForge

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Related Compounds

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxypropyl] hexadecanoate
CID 159926136
azane;[3-[hydroxy-[4-(2-methoxyethoxy)-4-oxobutoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 134694929
[(2S)-1-[3-aminopropoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentadecanoate
CID 176746508
[(2S)-3-[3-aminopropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadecanoate
CID 176746427
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 75293696
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] heptanoate
CID 101054895
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] hexacosanoate
CID 134762256
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] docosanoate
CID 138165440
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] tetradecanoate
CID 134745270

Frequently Asked Questions

What is the IUPAC name of [3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 58418345) is [3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCCC(=O)CCCC(=O)ON1C(=O)CCC1=O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is DUIHXBISRCUKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H92NO13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-49(56)61-43-46(64-50(57)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)44-63-66(59,60)62-42-34-36-45(53)35-33-39-51(58)65-52-47(54)40-41-48(52)55/h46H,3-44H2,1-2H3,(H,59,60).
What are the key properties of [3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
[3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 958.26 g/mol, XLogP of 13.22, 48 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[8-(2,5-dioxopyrrolidin-1-yl)oxy-4,8-dioxooctoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 58418345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).