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

C21H37NO11 — CID 123254573

IUPAC6-[5-[hexanoyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCCCCCC(=O)N(C)C1C(C)OC(CO)C(O)C1OC1OC(C(=O)O)C(OC)C(O)C1O
InChIInChI=1S/C21H37NO11/c1-5-6-7-8-12(24)22(3)13-10(2)31-11(9-23)14(25)17(13)32-21-16(27)15(26)18(30-4)19(33-21)20(28)29/h10-11,13-19,21,23,25-27H,5-9H2,1-4H3,(H,28,29)
InChIKeyJUGDTPUAHADJFP-UHFFFAOYSA-N
MW479.52 g/mol
LogP-1.53
Rot. Bonds10

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

6-[5-[hexanoyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (PubChem CID 123254573) has the molecular formula C21H37NO11 and a molecular weight of 479.52 g/mol. Its IUPAC name is 6-[5-[hexanoyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-[hexanoyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
PubChem CID123254573
Molecular FormulaC21H37NO11
Molecular Weight479.52 g/mol
Exact Mass479.24
IUPAC Name6-[5-[hexanoyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCCCCCC(=O)N(C)C1C(C)OC(CO)C(O)C1OC1OC(C(=O)O)C(OC)C(O)C1O
InChIInChI=1S/C21H37NO11/c1-5-6-7-8-12(24)22(3)13-10(2)31-11(9-23)14(25)17(13)32-21-16(27)15(26)18(30-4)19(33-21)20(28)29/h10-11,13-19,21,23,25-27H,5-9H2,1-4H3,(H,28,29)
InChIKeyJUGDTPUAHADJFP-UHFFFAOYSA-N
XLogP-1.53
TPSA175.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 5-1.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[hexanoyl(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-[hexanoyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (CID 123254573) is 6-[5-[hexanoyl(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-[hexanoyl(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-[hexanoyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is CCCCCC(=O)N(C)C1C(C)OC(CO)C(O)C1OC1OC(C(=O)O)C(OC)C(O)C1O.
What is the InChIKey of 6-[5-[hexanoyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The InChIKey is JUGDTPUAHADJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO11/c1-5-6-7-8-12(24)22(3)13-10(2)31-11(9-23)14(25)17(13)32-21-16(27)15(26)18(30-4)19(33-21)20(28)29/h10-11,13-19,21,23,25-27H,5-9H2,1-4H3,(H,28,29).
What are the key properties of 6-[5-[hexanoyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
6-[5-[hexanoyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid has a molecular weight of 479.52 g/mol, XLogP of -1.53, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[hexanoyl(methyl)amino]-3-hydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 123254573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).