[(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate

C47H47NO9P- — CID 140598455

IUPAC[(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](COP(=O)([O-])OC[C@H](O)CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C47H48NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(52)48-44(42-57-58(54,55)56-41-43(50)40-49)47(53)45(51)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-45,47,49-51,53H,4,6,8,10,12,14,16,28,30,32,34,36,38,40-42H2,1-2H3,(H,48,52)(H,54,55)/p-1/t43-,44+,45-,47+/m1/s1
InChIKeyYXSWTPOTXIUEML-UXMDPAETSA-M
MW800.86 g/mol
LogP2.20
Rot. Bonds23

About [(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate

[(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate (PubChem CID 140598455) has the molecular formula C47H47NO9P- and a molecular weight of 800.86 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate
PubChem CID140598455
Molecular FormulaC47H47NO9P-
Molecular Weight800.86 g/mol
Exact Mass800.30
IUPAC Name[(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](COP(=O)([O-])OC[C@H](O)CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C47H48NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(52)48-44(42-57-58(54,55)56-41-43(50)40-49)47(53)45(51)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-45,47,49-51,53H,4,6,8,10,12,14,16,28,30,32,34,36,38,40-42H2,1-2H3,(H,48,52)(H,54,55)/p-1/t43-,44+,45-,47+/m1/s1
InChIKeyYXSWTPOTXIUEML-UXMDPAETSA-M
XLogP2.20
TPSA168.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500800.86
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate with MolForge

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Related Compounds

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 88939167
N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 88552574
N-[(3S,4R)-1-[3,5-dihydroxy-6-(hydroxymethyl)-4-oxidoperoxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide
CID 140564350
[(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxytetracosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 90657280
[(2S,3S,4R)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 90658277
[3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate
CID 132524079
N-[(2S,3S,4R)-1-[6-(6-aminohexoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxynonan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaynamide;molecular hydrogen
CID 158966229
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-octadecanoyloxypropyl] phosphate
CID 71296221
2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
CID 86583415
N-[(2S,3S,4R)-3,4-dihydroxy-1-[[(1S,2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclohexyl]amino]octadecan-2-yl]hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynamide;molecular hydrogen
CID 157286136
[(2S,3S,4R)-3,4-dihydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 90658154
[(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679165

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate (CID 140598455) is [(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)N[C@@H](COP(=O)([O-])OC[C@H](O)CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate?
The InChIKey is YXSWTPOTXIUEML-UXMDPAETSA-M. The full InChI is InChI=1S/C47H48NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(52)48-44(42-57-58(54,55)56-41-43(50)40-49)47(53)45(51)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-45,47,49-51,53H,4,6,8,10,12,14,16,28,30,32,34,36,38,40-42H2,1-2H3,(H,48,52)(H,54,55)/p-1/t43-,44+,45-,47+/m1/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate?
[(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate has a molecular weight of 800.86 g/mol, XLogP of 2.20, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] [(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecyl] phosphate is sourced from PubChem (CID 140598455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).