[(2R)-2-henicosanoyloxy-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)-docos-13-enoate

C58H108O15 — CID 134763406

IUPAC[(2R)-2-henicosanoyloxy-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)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](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)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H108O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-49(60)68-43-46(71-50(61)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2)44-69-57-56(67)54(65)52(63)48(73-57)45-70-58-55(66)53(64)51(62)47(42-59)72-58/h17,19,46-48,51-59,62-67H,3-16,18,20-45H2,1-2H3/b19-17+/t46-,47+,48+,51-,52-,53?,54?,55?,56?,57+,58+/m0/s1
InChIKeyREHHNGHMLXSQQA-OEOCRFRYSA-N
MW1045.49 g/mol
LogP10.11
Rot. Bonds48

About [(2R)-2-henicosanoyloxy-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)-docos-13-enoate

[(2R)-2-henicosanoyloxy-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)-docos-13-enoate (PubChem CID 134763406) has the molecular formula C58H108O15 and a molecular weight of 1045.49 g/mol. Its IUPAC name is [(2R)-2-henicosanoyloxy-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)-docos-13-enoate.

Molecular Properties

Compound Name[(2R)-2-henicosanoyloxy-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)-docos-13-enoate
PubChem CID134763406
Molecular FormulaC58H108O15
Molecular Weight1045.49 g/mol
Exact Mass1044.77
IUPAC Name[(2R)-2-henicosanoyloxy-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)-docos-13-enoate
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](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)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H108O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-49(60)68-43-46(71-50(61)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2)44-69-57-56(67)54(65)52(63)48(73-57)45-70-58-55(66)53(64)51(62)47(42-59)72-58/h17,19,46-48,51-59,62-67H,3-16,18,20-45H2,1-2H3/b19-17+/t46-,47+,48+,51-,52-,53?,54?,55?,56?,57+,58+/m0/s1
InChIKeyREHHNGHMLXSQQA-OEOCRFRYSA-N
XLogP10.11
TPSA231.13 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds48
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001045.49
LogP ≤ 510.11
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-henicosanoyloxy-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)-docos-13-enoate 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-henicosanoyloxy-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)-docos-13-enoate?
The IUPAC name of [(2R)-2-henicosanoyloxy-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)-docos-13-enoate (CID 134763406) is [(2R)-2-henicosanoyloxy-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)-docos-13-enoate.
What is the SMILES notation for [(2R)-2-henicosanoyloxy-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)-docos-13-enoate?
The canonical SMILES for [(2R)-2-henicosanoyloxy-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)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@@H](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)OC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-henicosanoyloxy-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)-docos-13-enoate?
The InChIKey is REHHNGHMLXSQQA-OEOCRFRYSA-N. The full InChI is InChI=1S/C58H108O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-49(60)68-43-46(71-50(61)41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2)44-69-57-56(67)54(65)52(63)48(73-57)45-70-58-55(66)53(64)51(62)47(42-59)72-58/h17,19,46-48,51-59,62-67H,3-16,18,20-45H2,1-2H3/b19-17+/t46-,47+,48+,51-,52-,53?,54?,55?,56?,57+,58+/m0/s1.
What are the key properties of [(2R)-2-henicosanoyloxy-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)-docos-13-enoate?
[(2R)-2-henicosanoyloxy-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)-docos-13-enoate has a molecular weight of 1045.49 g/mol, XLogP of 10.11, 48 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-henicosanoyloxy-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)-docos-13-enoate is sourced from PubChem (CID 134763406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).