3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium

C38H76NO7+ — CID 71716025

IUPAC3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1OC(OCCC[N+](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C38H76NO7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-34(40)45-32-33-35(41)36(42)37(43)38(46-33)44-31-28-30-39(2,3)4/h33,35-38,41-43H,5-32H2,1-4H3/q+1/t33-,35+,36-,37-,38?/m0/s1
InChIKeyCLKCIWAVTCTRGH-XIVNUXSUSA-N
MW659.03 g/mol
LogP7.83
Rot. Bonds31

About 3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium

3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium (PubChem CID 71716025) has the molecular formula C38H76NO7+ and a molecular weight of 659.03 g/mol. Its IUPAC name is 3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium.

Molecular Properties

Compound Name3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
PubChem CID71716025
Molecular FormulaC38H76NO7+
Molecular Weight659.03 g/mol
Exact Mass658.56
IUPAC Name3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1OC(OCCC[N+](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C38H76NO7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-34(40)45-32-33-35(41)36(42)37(43)38(46-33)44-31-28-30-39(2,3)4/h33,35-38,41-43H,5-32H2,1-4H3/q+1/t33-,35+,36-,37-,38?/m0/s1
InChIKeyCLKCIWAVTCTRGH-XIVNUXSUSA-N
XLogP7.83
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.03
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium with MolForge

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Related Compounds

trimethyl-[3-[3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxypropyl]azanium
CID 175686072
3-[6-(dodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium
CID 175686226
[(2R,3S,4S,5R)-6-butoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650121
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl nonanoate
CID 18650128
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propoxyoxan-2-yl]methyl 12-deuteriododecanoate
CID 139759061
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl octanoate
CID 122216450
(2R)-3-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(octanoyloxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropanoic acid
CID 126843496
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-propan-2-yloxyoxan-2-yl]methyl hexadecanoate
CID 18650132

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium?
The IUPAC name of 3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium (CID 71716025) is 3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium.
What is the SMILES notation for 3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium?
The canonical SMILES for 3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1OC(OCCC[N+](C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium?
The InChIKey is CLKCIWAVTCTRGH-XIVNUXSUSA-N. The full InChI is InChI=1S/C38H76NO7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-34(40)45-32-33-35(41)36(42)37(43)38(46-33)44-31-28-30-39(2,3)4/h33,35-38,41-43H,5-32H2,1-4H3/q+1/t33-,35+,36-,37-,38?/m0/s1.
What are the key properties of 3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium?
3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium has a molecular weight of 659.03 g/mol, XLogP of 7.83, 31 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S,5S,6S)-6-(hexacosanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxypropyl-trimethylazanium is sourced from PubChem (CID 71716025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).