[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

C52H104NO11P — CID 70699101

IUPAC[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)[C@H](O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H104NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(55)53-44(43-63-65(61,62)64-52-50(59)48(57)47(56)49(58)51(52)60)45(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,47-52,54,56-60H,3-43H2,1-2H3,(H,53,55)(H,61,62)/t44-,45+,47?,48+,49?,50?,51?,52?/m0/s1
InChIKeyHEMBZZZIBPHUNE-MMZOMUCESA-N
MW950.37 g/mol
LogP11.80
Rot. Bonds47

About [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (PubChem CID 70699101) has the molecular formula C52H104NO11P and a molecular weight of 950.37 g/mol. Its IUPAC name is [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
PubChem CID70699101
Molecular FormulaC52H104NO11P
Molecular Weight950.37 g/mol
Exact Mass949.73
IUPAC Name[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)[C@H](O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H104NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(55)53-44(43-63-65(61,62)64-52-50(59)48(57)47(56)49(58)51(52)60)45(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,47-52,54,56-60H,3-43H2,1-2H3,(H,53,55)(H,61,62)/t44-,45+,47?,48+,49?,50?,51?,52?/m0/s1
InChIKeyHEMBZZZIBPHUNE-MMZOMUCESA-N
XLogP11.80
TPSA206.24 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds47
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.37
LogP ≤ 511.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate with MolForge

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Related Compounds

[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 53356738
[(2S,3R)-3-hydroxy-2-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 70789039
[(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 70789035
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 46931180
[3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
CID 165333533
[3-hydroxy-2-(3-hydroxyhexadecanoylamino)henicosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
CID 165304809
[3-hydroxy-2-(3-hydroxytricosanoylamino)nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
CID 165319403
[3-hydroxy-2-(3-hydroxyhenicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
CID 165216134
[3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
CID 165277158
[3-hydroxy-2-(3-hydroxypentacosanoylamino)octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
CID 165261731
[3-hydroxy-2-(3-hydroxyicosanoylamino)nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
CID 165339164
[3-hydroxy-2-(3-hydroxypentadecanoylamino)icosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
CID 165180942

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
The IUPAC name of [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate (CID 70699101) is [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate.
What is the SMILES notation for [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
The canonical SMILES for [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)[C@H](O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
The InChIKey is HEMBZZZIBPHUNE-MMZOMUCESA-N. The full InChI is InChI=1S/C52H104NO11P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(55)53-44(43-63-65(61,62)64-52-50(59)48(57)47(56)49(58)51(52)60)45(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h44-45,47-52,54,56-60H,3-43H2,1-2H3,(H,53,55)(H,61,62)/t44-,45+,47?,48+,49?,50?,51?,52?/m0/s1.
What are the key properties of [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate?
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate has a molecular weight of 950.37 g/mol, XLogP of 11.80, 47 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(5R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 70699101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).