[(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C26H40N2O10S — CID 123322149

IUPAC[(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1C(O)OC(CO)[C@@H](O)C1O.CC(=O)N[C@H]1C(C)[C@H](C)C(COC(C)=O)O[C@H]1Sc1ccccc1
InChIInChI=1S/C18H25NO4S.C8H15NO6/c1-11-12(2)17(19-13(3)20)18(23-16(11)10-22-14(4)21)24-15-8-6-5-7-9-15;1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h5-9,11-12,16-18H,10H2,1-4H3,(H,19,20);4-8,10,12-14H,2H2,1H3,(H,9,11)/t11-,12?,16?,17-,18-;4?,5-,6+,7?,8?/m00/s1
InChIKeyNPXUUKJVBWRXQN-WLEKPFGWSA-N
MW572.68 g/mol
LogP-0.23
Rot. Bonds7

About [(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

[(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 123322149) has the molecular formula C26H40N2O10S and a molecular weight of 572.68 g/mol. Its IUPAC name is [(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name[(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID123322149
Molecular FormulaC26H40N2O10S
Molecular Weight572.68 g/mol
Exact Mass572.24
IUPAC Name[(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1C(O)OC(CO)[C@@H](O)C1O.CC(=O)N[C@H]1C(C)[C@H](C)C(COC(C)=O)O[C@H]1Sc1ccccc1
InChIInChI=1S/C18H25NO4S.C8H15NO6/c1-11-12(2)17(19-13(3)20)18(23-16(11)10-22-14(4)21)24-15-8-6-5-7-9-15;1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h5-9,11-12,16-18H,10H2,1-4H3,(H,19,20);4-8,10,12-14H,2H2,1H3,(H,9,11)/t11-,12?,16?,17-,18-;4?,5-,6+,7?,8?/m00/s1
InChIKeyNPXUUKJVBWRXQN-WLEKPFGWSA-N
XLogP-0.23
TPSA183.88 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.68
LogP ≤ 5-0.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of [(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 123322149) is [(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for [(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for [(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1C(O)OC(CO)[C@@H](O)C1O.CC(=O)N[C@H]1C(C)[C@H](C)C(COC(C)=O)O[C@H]1Sc1ccccc1.
What is the InChIKey of [(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is NPXUUKJVBWRXQN-WLEKPFGWSA-N. The full InChI is InChI=1S/C18H25NO4S.C8H15NO6/c1-11-12(2)17(19-13(3)20)18(23-16(11)10-22-14(4)21)24-15-8-6-5-7-9-15;1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h5-9,11-12,16-18H,10H2,1-4H3,(H,19,20);4-8,10,12-14H,2H2,1H3,(H,9,11)/t11-,12?,16?,17-,18-;4?,5-,6+,7?,8?/m00/s1.
What are the key properties of [(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
[(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 572.68 g/mol, XLogP of -0.23, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S)-5-acetamido-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 123322149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).