2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate

C47H90O14P- — CID 59819482

IUPAC2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCOC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H91O14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(49)57-38-40(60-43(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-59-62(54,55)58-36-35-56-47-46(53)45(52)44(51)41(37-48)61-47/h40-41,44-48,51-53H,3-39H2,1-2H3,(H,54,55)/p-1
InChIKeyDIJBMZAJXZRLFW-UHFFFAOYSA-M
MW910.20 g/mol
LogP9.28
Rot. Bonds44

About 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate

2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate (PubChem CID 59819482) has the molecular formula C47H90O14P- and a molecular weight of 910.20 g/mol. Its IUPAC name is 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate.

Molecular Properties

Compound Name2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate
PubChem CID59819482
Molecular FormulaC47H90O14P-
Molecular Weight910.20 g/mol
Exact Mass909.61
IUPAC Name2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCOC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H91O14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(49)57-38-40(60-43(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-59-62(54,55)58-36-35-56-47-46(53)45(52)44(51)41(37-48)61-47/h40-41,44-48,51-53H,3-39H2,1-2H3,(H,54,55)/p-1
InChIKeyDIJBMZAJXZRLFW-UHFFFAOYSA-M
XLogP9.28
TPSA210.57 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds44
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.20
LogP ≤ 59.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

sodium [(2R)-2,3-di(octadecanoyloxy)propyl] 2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl phosphate
CID 59819476
[3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 59819483
[(2S)-1-tetradecanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] pentacosanoate
CID 134736829
[(2S)-1-henicosanoyloxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] hexacosanoate
CID 134756266
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] tricosanoate
CID 133019278
[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-undecanoyloxypropyl] hexadecanoate
CID 155488006
[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate
CID 138179413
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 133019260
[(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 134163613
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentacosanoate
CID 134729880
[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
CID 134760261
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate
CID 10033158

Frequently Asked Questions

What is the IUPAC name of 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate?
The IUPAC name of 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate (CID 59819482) is 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate.
What is the SMILES notation for 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate?
The canonical SMILES for 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCOC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate?
The InChIKey is DIJBMZAJXZRLFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H91O14P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(49)57-38-40(60-43(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)39-59-62(54,55)58-36-35-56-47-46(53)45(52)44(51)41(37-48)61-47/h40-41,44-48,51-53H,3-39H2,1-2H3,(H,54,55)/p-1.
What are the key properties of 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate?
2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate has a molecular weight of 910.20 g/mol, XLogP of 9.28, 44 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate is sourced from PubChem (CID 59819482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).