2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid

C39H64NO16+ — CID 163166641

IUPAC2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
SMILESCCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)[NH+]1C=C(O)C=CC1)OC(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C39H63NO16/c1-5-6-10-24(3)37(56-36(50)20-27(39(53)54)18-34(47)48)32(55-35(49)19-26(38(51)52)17-33(45)46)16-23(2)15-28(41)11-7-8-12-29(42)21-31(44)25(4)40-14-9-13-30(43)22-40/h9,13,22-29,31-32,37,41-44H,5-8,10-12,14-21H2,1-4H3,(H,45,46)(H,47,48)(H,51,52)(H,53,54)/p+1
InChIKeySZIZJCVVPHKJBO-UHFFFAOYSA-O
MW802.93 g/mol
LogP2.46
Rot. Bonds30

About 2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid

2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (PubChem CID 163166641) has the molecular formula C39H64NO16+ and a molecular weight of 802.93 g/mol. Its IUPAC name is 2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
PubChem CID163166641
Molecular FormulaC39H64NO16+
Molecular Weight802.93 g/mol
Exact Mass802.42
IUPAC Name2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
SMILESCCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)[NH+]1C=C(O)C=CC1)OC(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C39H63NO16/c1-5-6-10-24(3)37(56-36(50)20-27(39(53)54)18-34(47)48)32(55-35(49)19-26(38(51)52)17-33(45)46)16-23(2)15-28(41)11-7-8-12-29(42)21-31(44)25(4)40-14-9-13-30(43)22-40/h9,13,22-29,31-32,37,41-44H,5-8,10-12,14-21H2,1-4H3,(H,45,46)(H,47,48)(H,51,52)(H,53,54)/p+1
InChIKeySZIZJCVVPHKJBO-UHFFFAOYSA-O
XLogP2.46
TPSA287.16 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.93
LogP ≤ 52.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid with MolForge

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Related Compounds

2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
CID 3432
2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
CID 10794752
2-[2-[(5R,6R,7S,9S,11R,17R,18R,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,17,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
CID 10794988
3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid
CID 121382319
(2R)-2-[2-[(3R,4R,5S,7S,14R,16S)-17-amino-5,14,16-trihydroxy-3,7-dimethylheptadecan-4-yl]oxy-2-oxoethyl]butanedioic acid
CID 162967875
2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid
CID 102004434
(2R)-2-[2-[(3S,4S,5S,7R,13S,14R,16S)-17-amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid
CID 162967095
3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid
CID 21335513
16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid
CID 118625913
(3S,4S)-3-hydroxy-4-methyloctanoic acid
CID 70788967
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
2-(2,4,6-trimethylnonyl)butanedioic acid
CID 89474289

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (CID 163166641) is 2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid is CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)[NH+]1C=C(O)C=CC1)OC(=O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid?
The InChIKey is SZIZJCVVPHKJBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H63NO16/c1-5-6-10-24(3)37(56-36(50)20-27(39(53)54)18-34(47)48)32(55-35(49)19-26(38(51)52)17-33(45)46)16-23(2)15-28(41)11-7-8-12-29(42)21-31(44)25(4)40-14-9-13-30(43)22-40/h9,13,22-29,31-32,37,41-44H,5-8,10-12,14-21H2,1-4H3,(H,45,46)(H,47,48)(H,51,52)(H,53,54)/p+1.
What are the key properties of 2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid?
2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid has a molecular weight of 802.93 g/mol, XLogP of 2.46, 30 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(5-hydroxy-1,2-dihydropyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 163166641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).