2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid

C52H92N2O23 — CID 123161201

IUPAC2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1O[C@@H](C)C(NC(C)=O)[C@@H](O[C@@H]2OC(CC(=O)O)[C@@H](OC)[C@H](O)C2O)[C@@H]1O.CO[C@@H]1C(CC(=O)O)O[C@@H](O[C@@H]2C(NC(C)=O)[C@H](C)OC(CO)[C@H]2O)C(O)[C@H]1O
InChIInChI=1S/C35H63NO12.C17H29NO11/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(40)45-22-26-30(41)34(29(23(2)46-26)36-24(3)37)48-35-32(43)31(42)33(44-4)25(47-35)21-27(38)39;1-6-11(18-7(2)20)16(12(23)9(5-19)27-6)29-17-14(25)13(24)15(26-3)8(28-17)4-10(21)22/h23,25-26,29-35,41-43H,5-22H2,1-4H3,(H,36,37)(H,38,39);6,8-9,11-17,19,23-25H,4-5H2,1-3H3,(H,18,20)(H,21,22)/t23-,25?,26?,29?,30+,31+,32?,33+,34+,35-;6-,8?,9?,11?,12+,13+,14?,15+,16+,17-/m00/s1
InChIKeyFRHYXNWFYBOSCR-JFBUDKTGSA-N
MW1113.30 g/mol
LogP0.72
Rot. Bonds31

About 2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid

2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid (PubChem CID 123161201) has the molecular formula C52H92N2O23 and a molecular weight of 1113.30 g/mol. Its IUPAC name is 2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid
PubChem CID123161201
Molecular FormulaC52H92N2O23
Molecular Weight1113.30 g/mol
Exact Mass1112.61
IUPAC Name2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC1O[C@@H](C)C(NC(C)=O)[C@@H](O[C@@H]2OC(CC(=O)O)[C@@H](OC)[C@H](O)C2O)[C@@H]1O.CO[C@@H]1C(CC(=O)O)O[C@@H](O[C@@H]2C(NC(C)=O)[C@H](C)OC(CO)[C@H]2O)C(O)[C@H]1O
InChIInChI=1S/C35H63NO12.C17H29NO11/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(40)45-22-26-30(41)34(29(23(2)46-26)36-24(3)37)48-35-32(43)31(42)33(44-4)25(47-35)21-27(38)39;1-6-11(18-7(2)20)16(12(23)9(5-19)27-6)29-17-14(25)13(24)15(26-3)8(28-17)4-10(21)22/h23,25-26,29-35,41-43H,5-22H2,1-4H3,(H,36,37)(H,38,39);6,8-9,11-17,19,23-25H,4-5H2,1-3H3,(H,18,20)(H,21,22)/t23-,25?,26?,29?,30+,31+,32?,33+,34+,35-;6-,8?,9?,11?,12+,13+,14?,15+,16+,17-/m00/s1
InChIKeyFRHYXNWFYBOSCR-JFBUDKTGSA-N
XLogP0.72
TPSA374.55 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.30
LogP ≤ 50.72
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid with MolForge

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Related Compounds

N-[(2S,4R,5S)-4-[(2S,4R,5S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 166002039
[(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
N-[(2S,4R,5R)-4-[(2S,5S,6S)-6-acetyl-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 59862202
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl octadecanoate
CID 11050316
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
CID 11614682
[(2R,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hexadecanoate
CID 11607362
N-[(2S,3R,5S)-4-[(2R,5S)-6-[[[(3S,4R,6R)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carbonyl]amino]carbamoyl]-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 168756732
[(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl hexanoate
CID 11170196
[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate
CID 69271413
6-[5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxy-N,N-dimethyloxane-2-carboxamide
CID 21363447
4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
CID 170590466

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid?
The IUPAC name of 2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid (CID 123161201) is 2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid is CCCCCCCCCCCCCCCCCC(=O)OCC1O[C@@H](C)C(NC(C)=O)[C@@H](O[C@@H]2OC(CC(=O)O)[C@@H](OC)[C@H](O)C2O)[C@@H]1O.CO[C@@H]1C(CC(=O)O)O[C@@H](O[C@@H]2C(NC(C)=O)[C@H](C)OC(CO)[C@H]2O)C(O)[C@H]1O.
What is the InChIKey of 2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid?
The InChIKey is FRHYXNWFYBOSCR-JFBUDKTGSA-N. The full InChI is InChI=1S/C35H63NO12.C17H29NO11/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28(40)45-22-26-30(41)34(29(23(2)46-26)36-24(3)37)48-35-32(43)31(42)33(44-4)25(47-35)21-27(38)39;1-6-11(18-7(2)20)16(12(23)9(5-19)27-6)29-17-14(25)13(24)15(26-3)8(28-17)4-10(21)22/h23,25-26,29-35,41-43H,5-22H2,1-4H3,(H,36,37)(H,38,39);6,8-9,11-17,19,23-25H,4-5H2,1-3H3,(H,18,20)(H,21,22)/t23-,25?,26?,29?,30+,31+,32?,33+,34+,35-;6-,8?,9?,11?,12+,13+,14?,15+,16+,17-/m00/s1.
What are the key properties of 2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid?
2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid has a molecular weight of 1113.30 g/mol, XLogP of 0.72, 31 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R,6S)-6-[(3S,4R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid;2-[(3S,4R,6S)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methyl-6-(octadecanoyloxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxan-2-yl]acetic acid is sourced from PubChem (CID 123161201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).