[(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C45H88AsO14P — CID 102232987

IUPAC[(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO[C@@H]1O[C@H](C[As](C)(C)=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C45H88AsO14P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(48)55-36-39(59-42(49)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-58-61(53,54)57-35-38(47)34-56-45-44(51)43(50)40(60-45)33-46(3,4)52/h38-40,43-45,47,50-51H,5-37H2,1-4H3,(H,53,54)/t38?,39-,40-,43-,44-,45-/m1/s1
InChIKeyVVGRQANCYXBIHW-QOUJAONVSA-N
MW959.08 g/mol
LogP10.00
Rot. Bonds42

About [(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 102232987) has the molecular formula C45H88AsO14P and a molecular weight of 959.08 g/mol. Its IUPAC name is [(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID102232987
Molecular FormulaC45H88AsO14P
Molecular Weight959.08 g/mol
Exact Mass958.51
IUPAC Name[(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO[C@@H]1O[C@H](C[As](C)(C)=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C45H88AsO14P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(48)55-36-39(59-42(49)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-58-61(53,54)57-35-38(47)34-56-45-44(51)43(50)40(60-45)33-46(3,4)52/h38-40,43-45,47,50-51H,5-37H2,1-4H3,(H,53,54)/t38?,39-,40-,43-,44-,45-/m1/s1
InChIKeyVVGRQANCYXBIHW-QOUJAONVSA-N
XLogP10.00
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds42
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.08
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

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Related Compounds

[3-[hydroxy-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 59819483
[(2R)-2-henicosanoyloxy-3-[[(2S)-3-[[(2R)-2-hexadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] henicosanoate
CID 131829335
[(2R)-1-[[(2S)-3-[[(2R)-2-decanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-undecanoyloxypropan-2-yl] tridecanoate
CID 131824073
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-octanoyloxy-2-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] nonadecanoate
CID 131826232
[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] nonadecanoate
CID 156924971
[(2R)-3-[[(2R)-3-[[(2R)-2,3-di(octadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] octadecanoate
CID 166450921
[(2R)-2-decanoyloxy-3-[[(2S)-3-[[(2R)-2-dodecanoyloxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] tridecanoate
CID 171936216
[(2R)-3-[[(2S)-3-[[(2R)-2-docosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-tricosanoyloxypropyl] tricosanoate
CID 156937014
[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(tridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] pentacosanoate
CID 156932292
[(2R)-3-[[(2S)-3-[[(2R)-3-decanoyloxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-docosanoyloxypropyl] docosanoate
CID 156914447
[(2R)-1-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] octadecanoate
CID 154584330
[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-undecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] pentacosanoate
CID 156908874

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 102232987) is [(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)CO[C@@H]1O[C@H](C[As](C)(C)=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is VVGRQANCYXBIHW-QOUJAONVSA-N. The full InChI is InChI=1S/C45H88AsO14P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(48)55-36-39(59-42(49)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)37-58-61(53,54)57-35-38(47)34-56-45-44(51)43(50)40(60-45)33-46(3,4)52/h38-40,43-45,47,50-51H,5-37H2,1-4H3,(H,53,54)/t38?,39-,40-,43-,44-,45-/m1/s1.
What are the key properties of [(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
[(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 959.08 g/mol, XLogP of 10.00, 42 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 102232987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).