[(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate

C46H94O9P- — CID 126961139

IUPAC[(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])OC[C@H](O)CO)OCC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C46H95O9P/c1-37(2)17-11-19-39(5)21-13-23-41(7)24-15-26-43(9)28-31-52-35-45(36-55-56(50,51)54-34-44(48)33-47)53-32-30-46(10,49)29-16-27-42(8)25-14-22-40(6)20-12-18-38(3)4/h37-45,47-49H,11-36H2,1-10H3,(H,50,51)/p-1/t39-,40-,41-,42-,43-,44-,45+,46-/m1/s1
InChIKeyBIVFMXPCWMONSY-XHQCNPPWSA-M
MW822.22 g/mol
LogP11.29
Rot. Bonds40

About [(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate

[(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate (PubChem CID 126961139) has the molecular formula C46H94O9P- and a molecular weight of 822.22 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate
PubChem CID126961139
Molecular FormulaC46H94O9P-
Molecular Weight822.22 g/mol
Exact Mass821.66
IUPAC Name[(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])OC[C@H](O)CO)OCC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C46H95O9P/c1-37(2)17-11-19-39(5)21-13-23-41(7)24-15-26-43(9)28-31-52-35-45(36-55-56(50,51)54-34-44(48)33-47)53-32-30-46(10,49)29-16-27-42(8)25-14-22-40(6)20-12-18-38(3)4/h37-45,47-49H,11-36H2,1-10H3,(H,50,51)/p-1/t39-,40-,41-,42-,43-,44-,45+,46-/m1/s1
InChIKeyBIVFMXPCWMONSY-XHQCNPPWSA-M
XLogP11.29
TPSA137.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.22
LogP ≤ 511.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[hydroxy-[(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]phosphoryl]oxypropanoic acid
CID 126961239
[3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate
CID 42607499
[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate
CID 169049655
3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]-2-(3,7,11-trimethyldodecoxy)propan-1-ol
CID 18609816
(2S)-2-amino-3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxypropanoic acid
CID 72734314
(2R)-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]-3-[(3S,7R,11S)-3,7,11-trimethyltridecoxy]propan-1-ol
CID 54669600
(2R)-3-[(3S,11S)-3,11-dimethyltetradecoxy]-2-[(3R,7R)-3,7,15-trimethylhexadecoxy]propan-1-ol
CID 42626536
2-[2-[2-[2-[2-[2-[2-[2-[(2S)-2,3-bis[(7S,11S)-3,7,11,15-tetramethylhexadecoxy]propoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethoxy]-1,1,2,2-tetradeuterioethanol
CID 24806917
[(2R)-2,3-bis(3,7,11,15,19-pentamethylicosoxy)propyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 100956327
[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177397477
(3R,4S,5S,6R)-2-[2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54364234
2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid
CID 162088918

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate (CID 126961139) is [(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])OC[C@H](O)CO)OCC[C@](C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate?
The InChIKey is BIVFMXPCWMONSY-XHQCNPPWSA-M. The full InChI is InChI=1S/C46H95O9P/c1-37(2)17-11-19-39(5)21-13-23-41(7)24-15-26-43(9)28-31-52-35-45(36-55-56(50,51)54-34-44(48)33-47)53-32-30-46(10,49)29-16-27-42(8)25-14-22-40(6)20-12-18-38(3)4/h37-45,47-49H,11-36H2,1-10H3,(H,50,51)/p-1/t39-,40-,41-,42-,43-,44-,45+,46-/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate?
[(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate has a molecular weight of 822.22 g/mol, XLogP of 11.29, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] [(2S)-2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] phosphate is sourced from PubChem (CID 126961139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).