[3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate

C42H86NO8P — CID 132524079

IUPAC[3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(=O)(O)O)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C42H86NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(45)42(47)43-38(37-51-52(48,49)50)41(46)39(44)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-46H,3-37H2,1-2H3,(H,43,47)(H2,48,49,50)
InChIKeyWDOQDKRQHSTLIQ-UHFFFAOYSA-N
MW764.12 g/mol
LogP10.97
Rot. Bonds41

About [3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate

[3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate (PubChem CID 132524079) has the molecular formula C42H86NO8P and a molecular weight of 764.12 g/mol. Its IUPAC name is [3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate
PubChem CID132524079
Molecular FormulaC42H86NO8P
Molecular Weight764.12 g/mol
Exact Mass763.61
IUPAC Name[3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(=O)(O)O)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C42H86NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(45)42(47)43-38(37-51-52(48,49)50)41(46)39(44)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-46H,3-37H2,1-2H3,(H,43,47)(H2,48,49,50)
InChIKeyWDOQDKRQHSTLIQ-UHFFFAOYSA-N
XLogP10.97
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.12
LogP ≤ 510.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

2-hydroxy-N-[(3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadecanamide
CID 102517280
2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetratriacontanamide
CID 138228294
(2S)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyheptadecan-2-yl]tetracosanamide
CID 172866804
2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)tetradecanamide
CID 138161048
2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)tritriacontanamide
CID 138177247
2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)dotetracontanamide
CID 138212924
2-hydroxy-N-(1,3,4-trihydroxynonacosan-2-yl)octacosanamide
CID 138251637
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]hentriacontanamide
CID 171119537
(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]decanamide
CID 172866735
2-hydroxy-N-(1,3,4-trihydroxytricosan-2-yl)pentatriacontanamide
CID 138278438
2-hydroxy-N-(1,3,4-trihydroxynonadecan-2-yl)hentriacontanamide
CID 138120768
2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]nonacosanamide
CID 102003015

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate?
The IUPAC name of [3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate (CID 132524079) is [3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate.
What is the SMILES notation for [3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate?
The canonical SMILES for [3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(=O)(O)O)C(O)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of [3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate?
The InChIKey is WDOQDKRQHSTLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H86NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(45)42(47)43-38(37-51-52(48,49)50)41(46)39(44)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-46H,3-37H2,1-2H3,(H,43,47)(H2,48,49,50).
What are the key properties of [3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate?
[3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate has a molecular weight of 764.12 g/mol, XLogP of 10.97, 41 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dihydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] dihydrogen phosphate is sourced from PubChem (CID 132524079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).