[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate

C56H110NO16P — CID 71627147

IUPAC[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C56H110NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(60)57-43(44(59)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-70-74(68,69)73-55-52(66)50(64)49(63)51(65)54(55)72-56-53(67)48(62)47(61)45(41-58)71-56/h43-45,47-56,58-59,61-67H,3-42H2,1-2H3,(H,57,60)(H,68,69)/t43-,44+,45+,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1
InChIKeyULGWLVJPHSVAOJ-MIMKHQOHSA-N
MW1084.46 g/mol
LogP8.84
Rot. Bonds48

About [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate

[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate (PubChem CID 71627147) has the molecular formula C56H110NO16P and a molecular weight of 1084.46 g/mol. Its IUPAC name is [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
PubChem CID71627147
Molecular FormulaC56H110NO16P
Molecular Weight1084.46 g/mol
Exact Mass1083.76
IUPAC Name[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C56H110NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(60)57-43(44(59)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-70-74(68,69)73-55-52(66)50(64)49(63)51(65)54(55)72-56-53(67)48(62)47(61)45(41-58)71-56/h43-45,47-56,58-59,61-67H,3-42H2,1-2H3,(H,57,60)(H,68,69)/t43-,44+,45+,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1
InChIKeyULGWLVJPHSVAOJ-MIMKHQOHSA-N
XLogP8.84
TPSA285.39 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds48
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001084.46
LogP ≤ 58.84
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

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-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate with MolForge

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Related Compounds

[3-hydroxy-2-(tetracosanoylamino)octadecyl] [2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 46931176
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)icosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 53356748
[(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 70678598
[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)icosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 53356751
[(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)icosyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 70699160
[(2S,3R)-3-hydroxy-2-(2-hydroxyicosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 70699128
[(2S,3R)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [(1S,5R)-2,3,4,5-tetrahydroxy-6-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
CID 70699131
[(2R,3S,4S,5S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S,4R)-2-(hexacosanoylamino)-3,4-dihydroxyoctadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 90658202
[(2R,3S,4S,5S,6S)-6-[(1R,2R,3R,4R,5R,6S)-2-[[(2S,3S)-3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 70678599
[6-[2-[[3,4-dihydroxy-2-(tetracosanoylamino)octadecoxy]-hydroxyphosphoryl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
CID 46931196
[(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-(triacontanoylamino)octadecyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 70789039

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?
The IUPAC name of [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate (CID 71627147) is [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate.
What is the SMILES notation for [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?
The canonical SMILES for [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?
The InChIKey is ULGWLVJPHSVAOJ-MIMKHQOHSA-N. The full InChI is InChI=1S/C56H110NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(60)57-43(44(59)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-70-74(68,69)73-55-52(66)50(64)49(63)51(65)54(55)72-56-53(67)48(62)47(61)45(41-58)71-56/h43-45,47-56,58-59,61-67H,3-42H2,1-2H3,(H,57,60)(H,68,69)/t43-,44+,45+,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1.
What are the key properties of [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate has a molecular weight of 1084.46 g/mol, XLogP of 8.84, 48 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyoctadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 71627147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).