11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid

C24H39NO7 — CID 139587129

IUPAC11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid
SMILESCOC1C(C)OC(Oc2cccc(CCCCCCCCCCC(=O)O)c2N)C(O)C1O
InChIInChI=1S/C24H39NO7/c1-16-23(30-2)21(28)22(29)24(31-16)32-18-14-11-13-17(20(18)25)12-9-7-5-3-4-6-8-10-15-19(26)27/h11,13-14,16,21-24,28-29H,3-10,12,15,25H2,1-2H3,(H,26,27)
InChIKeyLXWXLGKTWZOGQR-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.27
Rot. Bonds14

About 11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid

11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid (PubChem CID 139587129) has the molecular formula C24H39NO7 and a molecular weight of 453.58 g/mol. Its IUPAC name is 11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid.

Molecular Properties

Compound Name11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid
PubChem CID139587129
Molecular FormulaC24H39NO7
Molecular Weight453.58 g/mol
Exact Mass453.27
IUPAC Name11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid
SMILESCOC1C(C)OC(Oc2cccc(CCCCCCCCCCC(=O)O)c2N)C(O)C1O
InChIInChI=1S/C24H39NO7/c1-16-23(30-2)21(28)22(29)24(31-16)32-18-14-11-13-17(20(18)25)12-9-7-5-3-4-6-8-10-15-19(26)27/h11,13-14,16,21-24,28-29H,3-10,12,15,25H2,1-2H3,(H,26,27)
InChIKeyLXWXLGKTWZOGQR-UHFFFAOYSA-N
XLogP3.27
TPSA131.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699495
1-Amino-2-naphthol glucoronide
CID 167530378
9'-(2-amino-3-(4''-O-methyl-alpha-rhamnopyranosyloxy)phenyl)nonanoic acid
CID 139585424
11'-[2-amino-3-(4"-O-methyl-alpha-ribopyranosyloxy)phenyl]undecanoic acid
CID 139587804
9'-(2-amino-3-(4"-O-methyl-alpha-ribopyranosyloxy)phenyl)nonanoic acid
CID 139588123
8-(4'-O-methyl-alpha-rhamnopyranosyloxy)-3,4-dihydroquinolin-2(1H)-one
CID 139588702
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside
CID 10948689
2-Amino-5-pentadecylphenyl beta-D-glucopyranoside
CID 219702
2-Amino-5-pentadecylphenyl 2,3,4,6-tetra-o-acetylhexopyranoside
CID 219706
4-Amino-3-pentadecylphenyl beta-D-glucopyranoside, tetraacetate
CID 219708
(2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid
CID 54330588
4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid
CID 91398103

Frequently Asked Questions

What is the IUPAC name of 11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid?
The IUPAC name of 11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid (CID 139587129) is 11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid.
What is the SMILES notation for 11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid?
The canonical SMILES for 11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid is COC1C(C)OC(Oc2cccc(CCCCCCCCCCC(=O)O)c2N)C(O)C1O.
What is the InChIKey of 11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid?
The InChIKey is LXWXLGKTWZOGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO7/c1-16-23(30-2)21(28)22(29)24(31-16)32-18-14-11-13-17(20(18)25)12-9-7-5-3-4-6-8-10-15-19(26)27/h11,13-14,16,21-24,28-29H,3-10,12,15,25H2,1-2H3,(H,26,27).
What are the key properties of 11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid?
11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid has a molecular weight of 453.58 g/mol, XLogP of 3.27, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-amino-3-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxyphenyl]undecanoic acid is sourced from PubChem (CID 139587129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).