3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid

C15H25NO11 — CID 58719516

IUPAC3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)NC1C(OC2C(C(=O)O)OC(O)C(O)C2O)OC(CO)C(O)[C@H]1C
InChIInChI=1S/C15H25NO11/c1-4-7(16-5(2)18)15(25-6(3-17)8(4)19)27-11-9(20)10(21)14(24)26-12(11)13(22)23/h4,6-12,14-15,17,19-21,24H,3H2,1-2H3,(H,16,18)(H,22,23)/t4-,6?,7?,8?,9?,10?,11?,12?,14?,15?/m0/s1
InChIKeyQRPPCSJGTWOVQX-SCENAOJDSA-N
MW395.36 g/mol
LogP-3.89
Rot. Bonds5

About 3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid

3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid (PubChem CID 58719516) has the molecular formula C15H25NO11 and a molecular weight of 395.36 g/mol. Its IUPAC name is 3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
PubChem CID58719516
Molecular FormulaC15H25NO11
Molecular Weight395.36 g/mol
Exact Mass395.14
IUPAC Name3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)NC1C(OC2C(C(=O)O)OC(O)C(O)C2O)OC(CO)C(O)[C@H]1C
InChIInChI=1S/C15H25NO11/c1-4-7(16-5(2)18)15(25-6(3-17)8(4)19)27-11-9(20)10(21)14(24)26-12(11)13(22)23/h4,6-12,14-15,17,19-21,24H,3H2,1-2H3,(H,16,18)(H,22,23)/t4-,6?,7?,8?,9?,10?,11?,12?,14?,15?/m0/s1
InChIKeyQRPPCSJGTWOVQX-SCENAOJDSA-N
XLogP-3.89
TPSA195.24 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.36
LogP ≤ 5-3.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91860615
3-[3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 130340792
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118705306
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10176047
(2S,3R,4R,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91859348
(2S,3S,4R,5R,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 156618365
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2R,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
CID 91860349
(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(2S,3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-2-carboxylic acid
CID 171122664
(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91862360
6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 14389189
(2R,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6S)-3-acetamido-2-[(2R,3S,4R,5S,6R)-6-[(3S,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 44630032
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 156614441

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid (CID 58719516) is 3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid is CC(=O)NC1C(OC2C(C(=O)O)OC(O)C(O)C2O)OC(CO)C(O)[C@H]1C.
What is the InChIKey of 3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?
The InChIKey is QRPPCSJGTWOVQX-SCENAOJDSA-N. The full InChI is InChI=1S/C15H25NO11/c1-4-7(16-5(2)18)15(25-6(3-17)8(4)19)27-11-9(20)10(21)14(24)26-12(11)13(22)23/h4,6-12,14-15,17,19-21,24H,3H2,1-2H3,(H,16,18)(H,22,23)/t4-,6?,7?,8?,9?,10?,11?,12?,14?,15?/m0/s1.
What are the key properties of 3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid?
3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid has a molecular weight of 395.36 g/mol, XLogP of -3.89, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 58719516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).