1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate

C50H94O8 — CID 123415330

IUPAC1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate
SMILESCCCCCCC#CCCCCCCCCC(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H94O8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-46(52)57-44(43-56-50-49(55)48(54)47(53)45(42-51)58-50)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h44-45,47-51,53-55H,3-13,15,17-43H2,1-2H3/t44?,45-,47+,48-,49+,50+/m1/s1
InChIKeyLGJAIFUZDGQKNJ-SIEKIYDTSA-N
MW823.29 g/mol
LogP12.19
Rot. Bonds41

About 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate

1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate (PubChem CID 123415330) has the molecular formula C50H94O8 and a molecular weight of 823.29 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate.

Molecular Properties

Compound Name1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate
PubChem CID123415330
Molecular FormulaC50H94O8
Molecular Weight823.29 g/mol
Exact Mass822.69
IUPAC Name1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate
SMILESCCCCCCC#CCCCCCCCCC(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H94O8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-46(52)57-44(43-56-50-49(55)48(54)47(53)45(42-51)58-50)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h44-45,47-51,53-55H,3-13,15,17-43H2,1-2H3/t44?,45-,47+,48-,49+,50+/m1/s1
InChIKeyLGJAIFUZDGQKNJ-SIEKIYDTSA-N
XLogP12.19
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.29
LogP ≤ 512.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate with MolForge

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Related Compounds

[(2S)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-undecanoyloxypropyl] hexadecanoate
CID 155488006
[1-hexanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] nonanoate
CID 138179413
[1-nonadecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] icosanoate
CID 133019260
[(2S)-2-octanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] dodecanoate
CID 134163613
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentadecanoate
CID 134722332
[(2S)-2-decanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] undecanoate
CID 155817576
[(2S)-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecanoyloxypropan-2-yl] pentacosanoate
CID 134729880
[(2R)-2-octadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] tricosanoate
CID 134760261
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] nonadecanoate
CID 10033158
[1-tetradecanoyloxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] heptadecanoate
CID 133017729
[(2R)-2-decanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] heptadecanoate
CID 134771957
[(2R)-2-hexadecanoyloxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] pentacosanoate
CID 134732588

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate?
The IUPAC name of 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate (CID 123415330) is 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate.
What is the SMILES notation for 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate?
The canonical SMILES for 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate is CCCCCCC#CCCCCCCCCC(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate?
The InChIKey is LGJAIFUZDGQKNJ-SIEKIYDTSA-N. The full InChI is InChI=1S/C50H94O8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-46(52)57-44(43-56-50-49(55)48(54)47(53)45(42-51)58-50)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h44-45,47-51,53-55H,3-13,15,17-43H2,1-2H3/t44?,45-,47+,48-,49+,50+/m1/s1.
What are the key properties of 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate?
1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate has a molecular weight of 823.29 g/mol, XLogP of 12.19, 41 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-11-yn-2-yl hexacosanoate is sourced from PubChem (CID 123415330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).