2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C30H61NO12P+ — CID 10508530

IUPAC2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C30H60NO12P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(33)42-24(23-41-44(37,38)40-20-19-31(2,3)4)22-39-30-29(36)28(35)27(34)25(21-32)43-30/h24-25,27-30,32,34-36H,5-23H2,1-4H3/p+1/t24-,25-,27-,28+,29-,30-/m1/s1
InChIKeyOZRRFXZTOOHHAX-HGLHVUDESA-O
MW658.79 g/mol
LogP3.04
Rot. Bonds26

About 2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 10508530) has the molecular formula C30H61NO12P+ and a molecular weight of 658.79 g/mol. Its IUPAC name is 2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID10508530
Molecular FormulaC30H61NO12P+
Molecular Weight658.79 g/mol
Exact Mass658.39
IUPAC Name2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C30H60NO12P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(33)42-24(23-41-44(37,38)40-20-19-31(2,3)4)22-39-30-29(36)28(35)27(34)25(21-32)43-30/h24-25,27-30,32,34-36H,5-23H2,1-4H3/p+1/t24-,25-,27-,28+,29-,30-/m1/s1
InChIKeyOZRRFXZTOOHHAX-HGLHVUDESA-O
XLogP3.04
TPSA181.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-amino-3-[[(2R,3S,6S)-6-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52922106
[3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 59819483
[1-dodecoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] octacosanoate
CID 164501457
[(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
[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] pentadecanoate
CID 134722332
[(2S)-2-decanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] undecanoate
CID 155817576
[(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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 10508530) is 2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is OZRRFXZTOOHHAX-HGLHVUDESA-O. The full InChI is InChI=1S/C30H60NO12P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(33)42-24(23-41-44(37,38)40-20-19-31(2,3)4)22-39-30-29(36)28(35)27(34)25(21-32)43-30/h24-25,27-30,32,34-36H,5-23H2,1-4H3/p+1/t24-,25-,27-,28+,29-,30-/m1/s1.
What are the key properties of 2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 658.79 g/mol, XLogP of 3.04, 26 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-hexadecanoyloxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10508530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).