[3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate

C56H110NO18P — CID 25246093

IUPAC[3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(=O)(O)OC1C(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-50(66)48(64)53(49(65)51(54)67)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71)
InChIKeyZKFACHLEPWMTPW-UHFFFAOYSA-N
MW1116.46 g/mol
LogP6.78
Rot. Bonds48

About [3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate

[3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate (PubChem CID 25246093) has the molecular formula C56H110NO18P and a molecular weight of 1116.46 g/mol. Its IUPAC name is [3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate.

Molecular Properties

Compound Name[3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
PubChem CID25246093
Molecular FormulaC56H110NO18P
Molecular Weight1116.46 g/mol
Exact Mass1115.75
IUPAC Name[3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(=O)(O)OC1C(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-50(66)48(64)53(49(65)51(54)67)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71)
InChIKeyZKFACHLEPWMTPW-UHFFFAOYSA-N
XLogP6.78
TPSA325.85 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds48
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001116.46
LogP ≤ 56.78
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[(1R,2S,3S,4R,5R,6S)-2-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] [3-hydroxy-2-(2-hydroxyhexadecanoylamino)octadecyl] hydrogen phosphate
CID 101244018
N-[1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-hydroxydocosanamide
CID 163107393
(2R)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-hydroxytricosanamide
CID 163111193
(2R)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxynonadecan-2-yl]-2-hydroxypentacosanamide
CID 163110344
N-[1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxynonadecan-2-yl]-2-hydroxypentacosanamide
CID 163110343
[(2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)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] phosphate
CID 70678609
[(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)-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

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?
The IUPAC name of [3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate (CID 25246093) is [3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate.
What is the SMILES notation for [3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?
The canonical SMILES for [3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(=O)(O)OC1C(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of [3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?
The InChIKey is ZKFACHLEPWMTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H110NO18P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(60)55(69)57-41(45(61)42(59)37-35-33-31-29-27-16-14-12-10-8-6-4-2)40-72-76(70,71)75-54-50(66)48(64)53(49(65)51(54)67)74-56-52(68)47(63)46(62)44(39-58)73-56/h41-54,56,58-68H,3-40H2,1-2H3,(H,57,69)(H,70,71).
What are the key properties of [3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate?
[3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate has a molecular weight of 1116.46 g/mol, XLogP of 6.78, 48 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-2-(2-hydroxyhexacosanoylamino)octadecyl] [2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 25246093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).