6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

C17H29NO11 — CID 123834019

IUPAC6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCOC1C(C(=O)O)OC(OC2C(O)C(CO)OC(C)C2N(C)C(C)=O)C(O)C1O
InChIInChI=1S/C17H29NO11/c1-6-9(18(3)7(2)20)13(10(21)8(5-19)27-6)28-17-12(23)11(22)14(26-4)15(29-17)16(24)25/h6,8-15,17,19,21-23H,5H2,1-4H3,(H,24,25)
InChIKeyYCWKOLNMEUMCOB-UHFFFAOYSA-N
MW423.42 g/mol
LogP-3.09
Rot. Bonds6

About 6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (PubChem CID 123834019) has the molecular formula C17H29NO11 and a molecular weight of 423.42 g/mol. Its IUPAC name is 6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
PubChem CID123834019
Molecular FormulaC17H29NO11
Molecular Weight423.42 g/mol
Exact Mass423.17
IUPAC Name6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCOC1C(C(=O)O)OC(OC2C(O)C(CO)OC(C)C2N(C)C(C)=O)C(O)C1O
InChIInChI=1S/C17H29NO11/c1-6-9(18(3)7(2)20)13(10(21)8(5-19)27-6)28-17-12(23)11(22)14(26-4)15(29-17)16(24)25/h6,8-15,17,19,21-23H,5H2,1-4H3,(H,24,25)
InChIKeyYCWKOLNMEUMCOB-UHFFFAOYSA-N
XLogP-3.09
TPSA175.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 5-3.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The IUPAC name of 6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (CID 123834019) is 6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is COC1C(C(=O)O)OC(OC2C(O)C(CO)OC(C)C2N(C)C(C)=O)C(O)C1O.
What is the InChIKey of 6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The InChIKey is YCWKOLNMEUMCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO11/c1-6-9(18(3)7(2)20)13(10(21)8(5-19)27-6)28-17-12(23)11(22)14(26-4)15(29-17)16(24)25/h6,8-15,17,19,21-23H,5H2,1-4H3,(H,24,25).
What are the key properties of 6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid has a molecular weight of 423.42 g/mol, XLogP of -3.09, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[acetyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 123834019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).