[(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate

C40H77NO7 — CID 58091666

IUPAC[(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCC1OC(O)C(NC(C)=O)[C@@H](OCC)[C@H]1O
InChIInChI=1S/C40H77NO7/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-34(31-29-27-25-23-21-19-17-15-13-11-9-6-2)39(44)47-32-35-37(43)38(46-7-3)36(40(45)48-35)41-33(4)42/h34-38,40,43,45H,5-32H2,1-4H3,(H,41,42)/t35?,36?,37-,38+,40?/m0/s1
InChIKeyRWIQRDDWYRGMLB-XQKIOPSNSA-N
MW684.06 g/mol
LogP9.32
Rot. Bonds32

About [(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate

[(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate (PubChem CID 58091666) has the molecular formula C40H77NO7 and a molecular weight of 684.06 g/mol. Its IUPAC name is [(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate.

Molecular Properties

Compound Name[(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate
PubChem CID58091666
Molecular FormulaC40H77NO7
Molecular Weight684.06 g/mol
Exact Mass683.57
IUPAC Name[(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCC1OC(O)C(NC(C)=O)[C@@H](OCC)[C@H]1O
InChIInChI=1S/C40H77NO7/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-34(31-29-27-25-23-21-19-17-15-13-11-9-6-2)39(44)47-32-35-37(43)38(46-7-3)36(40(45)48-35)41-33(4)42/h34-38,40,43,45H,5-32H2,1-4H3,(H,41,42)/t35?,36?,37-,38+,40?/m0/s1
InChIKeyRWIQRDDWYRGMLB-XQKIOPSNSA-N
XLogP9.32
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.06
LogP ≤ 59.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate with MolForge

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Related Compounds

Sch 38516
CID 131016
lipid X(2-)
CID 25244842
alpha-D-Glucopyranose, 2-deoxy-2-(((3R)-3-hydroxy-1-oxotetradecyl)amino)-, 1-(dihydrogen phosphate) 3-((3R)-3-hydroxytetradecanoate)
CID 123907
5,9,13-Triethyl-14-hydroxy-1-azacyclotetradec-14-en-6-yl 3-amino-3,6-dideoxyhexopyranoside
CID 122798
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecane-7,15-dione
CID 10417683
methyl 8-{[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamyl]oxy}nonanoate
CID 21307795
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-methoxy-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadecane-6,15-dione
CID 9918564
(4R)-5-(methylamino)-5-oxo-4-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid
CID 71715994
(4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]pentanoic acid
CID 71716010
(R)-4-Methylcarbamoyl-4-[(S)-2-(2-tetradecyl-hexadecanoylamino)-3-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-propionylamino]-butyric acid
CID 90664264
(4S)-5-(methylamino)-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid
CID 118718591
(4R)-5-(methylamino)-5-oxo-4-[[(2S)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid
CID 118718593

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate?
The IUPAC name of [(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate (CID 58091666) is [(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate.
What is the SMILES notation for [(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate?
The canonical SMILES for [(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCC1OC(O)C(NC(C)=O)[C@@H](OCC)[C@H]1O.
What is the InChIKey of [(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate?
The InChIKey is RWIQRDDWYRGMLB-XQKIOPSNSA-N. The full InChI is InChI=1S/C40H77NO7/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-34(31-29-27-25-23-21-19-17-15-13-11-9-6-2)39(44)47-32-35-37(43)38(46-7-3)36(40(45)48-35)41-33(4)42/h34-38,40,43,45H,5-32H2,1-4H3,(H,41,42)/t35?,36?,37-,38+,40?/m0/s1.
What are the key properties of [(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate?
[(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate has a molecular weight of 684.06 g/mol, XLogP of 9.32, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-5-acetamido-4-ethoxy-3,6-dihydroxyoxan-2-yl]methyl 2-tetradecylhexadecanoate is sourced from PubChem (CID 58091666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).