[(2R)-2-docosanoyloxy-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)-hexacos-5-enoate

C63H118O15 — CID 134717616

IUPAC[(2R)-2-docosanoyloxy-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)-hexacos-5-enoate
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=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)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H118O15/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-54(65)73-48-51(76-55(66)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2)49-74-62-61(72)59(70)57(68)53(78-62)50-75-63-60(71)58(69)56(67)52(47-64)77-63/h37,39,51-53,56-64,67-72H,3-36,38,40-50H2,1-2H3/b39-37+/t51-,52+,53+,56-,57-,58?,59?,60?,61?,62+,63+/m0/s1
InChIKeyACFWUHONGVDSGM-SYGCHKAQSA-N
MW1115.62 g/mol
LogP12.06
Rot. Bonds53

About [(2R)-2-docosanoyloxy-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)-hexacos-5-enoate

[(2R)-2-docosanoyloxy-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)-hexacos-5-enoate (PubChem CID 134717616) has the molecular formula C63H118O15 and a molecular weight of 1115.62 g/mol. Its IUPAC name is [(2R)-2-docosanoyloxy-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)-hexacos-5-enoate.

Molecular Properties

Compound Name[(2R)-2-docosanoyloxy-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)-hexacos-5-enoate
PubChem CID134717616
Molecular FormulaC63H118O15
Molecular Weight1115.62 g/mol
Exact Mass1114.85
IUPAC Name[(2R)-2-docosanoyloxy-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)-hexacos-5-enoate
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=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)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H118O15/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-54(65)73-48-51(76-55(66)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2)49-74-62-61(72)59(70)57(68)53(78-62)50-75-63-60(71)58(69)56(67)52(47-64)77-63/h37,39,51-53,56-64,67-72H,3-36,38,40-50H2,1-2H3/b39-37+/t51-,52+,53+,56-,57-,58?,59?,60?,61?,62+,63+/m0/s1
InChIKeyACFWUHONGVDSGM-SYGCHKAQSA-N
XLogP12.06
TPSA231.13 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds53
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001115.62
LogP ≤ 512.06
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-docosanoyloxy-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)-hexacos-5-enoate with MolForge

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Related Compounds

[(2S)-1-tetracosanoyloxy-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)-hexacos-5-enoate
CID 134724712
[(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)-hexacos-5-enoate
CID 134721421
[(2R)-2-pentadecanoyloxy-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)-hexacos-5-enoate
CID 134753588
[(2R)-2-decanoyloxy-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)-hexacos-5-enoate
CID 134764626
[(2S)-1-nonadecanoyloxy-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)-hexacos-5-enoate
CID 134776735
[(2S)-1-pentadecanoyloxy-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)-hexacos-5-enoate
CID 134779891
[(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] (5E,9E)-hexacosa-5,9-dienoate
CID 134759478
[(2S)-1-[(E)-octadec-7-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] (5E,9E)-hexacosa-5,9-dienoate
CID 134735042
[(2R)-1-[(5E,9E)-hexacosa-5,9-dienoyl]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]oxypropan-2-yl] hexacosanoate
CID 134767447
[(2S)-1-[(E)-hexadec-9-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] (5E,9E)-hexacosa-5,9-dienoate
CID 134766977
[(2S)-1-icosanoyloxy-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] (5E,9E)-hexacosa-5,9-dienoate
CID 134771640
[(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-13-enoate
CID 134777958

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-docosanoyloxy-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)-hexacos-5-enoate?
The IUPAC name of [(2R)-2-docosanoyloxy-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)-hexacos-5-enoate (CID 134717616) is [(2R)-2-docosanoyloxy-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)-hexacos-5-enoate.
What is the SMILES notation for [(2R)-2-docosanoyloxy-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)-hexacos-5-enoate?
The canonical SMILES for [(2R)-2-docosanoyloxy-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)-hexacos-5-enoate is CCCCCCCCCCCCCCCCCCCC/C=C/CCCC(=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)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-docosanoyloxy-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)-hexacos-5-enoate?
The InChIKey is ACFWUHONGVDSGM-SYGCHKAQSA-N. The full InChI is InChI=1S/C63H118O15/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-54(65)73-48-51(76-55(66)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2)49-74-62-61(72)59(70)57(68)53(78-62)50-75-63-60(71)58(69)56(67)52(47-64)77-63/h37,39,51-53,56-64,67-72H,3-36,38,40-50H2,1-2H3/b39-37+/t51-,52+,53+,56-,57-,58?,59?,60?,61?,62+,63+/m0/s1.
What are the key properties of [(2R)-2-docosanoyloxy-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)-hexacos-5-enoate?
[(2R)-2-docosanoyloxy-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)-hexacos-5-enoate has a molecular weight of 1115.62 g/mol, XLogP of 12.06, 53 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-docosanoyloxy-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)-hexacos-5-enoate is sourced from PubChem (CID 134717616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).