[3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C47H91O14P — CID 59819483

IUPAC[3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
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)
InChIKeyDIJBMZAJXZRLFW-UHFFFAOYSA-N
MW911.20 g/mol
LogP9.91
Rot. Bonds44

About [3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

[3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 59819483) has the molecular formula C47H91O14P and a molecular weight of 911.20 g/mol. Its IUPAC name is [3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
PubChem CID59819483
Molecular FormulaC47H91O14P
Molecular Weight911.20 g/mol
Exact Mass910.61
IUPAC Name[3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
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)
InChIKeyDIJBMZAJXZRLFW-UHFFFAOYSA-N
XLogP9.91
TPSA207.74 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds44
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.20
LogP ≤ 59.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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

2,3-di(octadecanoyloxy)propyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl phosphate
CID 59819482
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
[(2R)-2-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
CID 134732588
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] docosanoate
CID 134781065
[(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
[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate
CID 133017729

Frequently Asked Questions

What is the IUPAC name of [3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 59819483) is [3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCOC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is DIJBMZAJXZRLFW-UHFFFAOYSA-N. 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).
What are the key properties of [3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
[3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 911.20 g/mol, XLogP of 9.91, 44 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 59819483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).