[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate

C59H110O15 — CID 134749153

IUPAC[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate
SMILESCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O
InChIInChI=1S/C59H110O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-50(61)69-44-47(72-51(62)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2)45-70-58-57(68)55(66)53(64)49(74-58)46-71-59-56(67)54(65)52(63)48(43-60)73-59/h14,16,47-49,52-60,63-68H,3-13,15,17-46H2,1-2H3/b16-14+/t47-,48+,49+,52-,53-,54?,55?,56?,57?,58+,59+/m0/s1
InChIKeyMEIFWXVDANHENZ-FUFLUQFBSA-N
MW1059.51 g/mol
LogP10.50
Rot. Bonds49

About [(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate

[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate (PubChem CID 134749153) has the molecular formula C59H110O15 and a molecular weight of 1059.51 g/mol. Its IUPAC name is [(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate.

Molecular Properties

Compound Name[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate
PubChem CID134749153
Molecular FormulaC59H110O15
Molecular Weight1059.51 g/mol
Exact Mass1058.78
IUPAC Name[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate
SMILESCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O
InChIInChI=1S/C59H110O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-50(61)69-44-47(72-51(62)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2)45-70-58-57(68)55(66)53(64)49(74-58)46-71-59-56(67)54(65)52(63)48(43-60)73-59/h14,16,47-49,52-60,63-68H,3-13,15,17-46H2,1-2H3/b16-14+/t47-,48+,49+,52-,53-,54?,55?,56?,57?,58+,59+/m0/s1
InChIKeyMEIFWXVDANHENZ-FUFLUQFBSA-N
XLogP10.50
TPSA231.13 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds49
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001059.51
LogP ≤ 510.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate with MolForge

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Related Compounds

[(2R)-2-[(E)-octadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (E)-tetracos-15-enoate
CID 134778805
[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] icosanoate
CID 134766306
[(2R)-2-[(E)-hexadec-7-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] hexacosanoate
CID 134723970
[(2S)-1-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 10557725
[1-octadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-hexacos-15-enoate
CID 138196717
[1-octanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-icos-11-enoate
CID 138315992
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-docos-13-enoate
CID 138216233
[(2R)-2-[(E)-pentadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (E)-icos-11-enoate
CID 134747049
[(2S)-1-tetradecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-tetracos-15-enoate
CID 134721145
[2-[(Z)-docos-13-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tricosanoate
CID 138195459
[(2S)-1-[(E)-icos-11-enoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-[[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (E)-docos-13-enoate
CID 134728350
[(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] pentacosanoate
CID 134759635

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate?
The IUPAC name of [(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate (CID 134749153) is [(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate.
What is the SMILES notation for [(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate?
The canonical SMILES for [(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate is CCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O.
What is the InChIKey of [(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate?
The InChIKey is MEIFWXVDANHENZ-FUFLUQFBSA-N. The full InChI is InChI=1S/C59H110O15/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-41-50(61)69-44-47(72-51(62)42-40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2)45-70-58-57(68)55(66)53(64)49(74-58)46-71-59-56(67)54(65)52(63)48(43-60)73-59/h14,16,47-49,52-60,63-68H,3-13,15,17-46H2,1-2H3/b16-14+/t47-,48+,49+,52-,53-,54?,55?,56?,57?,58+,59+/m0/s1.
What are the key properties of [(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate?
[(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate has a molecular weight of 1059.51 g/mol, XLogP of 10.50, 49 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(E)-icos-13-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] tetracosanoate is sourced from PubChem (CID 134749153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).