2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid

C34H59NO14 — CID 3432

IUPAC2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-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)CCCCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)
InChIKeyUXDPXZQHTDAXOZ-UHFFFAOYSA-N
MW705.84 g/mol
LogP3.59
Rot. Bonds29

About 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid

2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (PubChem CID 3432) has the molecular formula C34H59NO14 and a molecular weight of 705.84 g/mol. Its IUPAC name is 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
PubChem CID3432
Molecular FormulaC34H59NO14
Molecular Weight705.84 g/mol
Exact Mass705.39
IUPAC Name2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-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)CCCCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)
InChIKeyUXDPXZQHTDAXOZ-UHFFFAOYSA-N
XLogP3.59
TPSA268.28 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.84
LogP ≤ 53.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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
2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
CID 10794752
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
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
(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
2-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid
CID 122227141
16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid
CID 118625913
(2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol
CID 21119850
3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid
CID 21335513
2-(7-methylpentadecyl)butanedioic acid
CID 141435269

Frequently Asked Questions

What is the IUPAC name of 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (CID 3432) is 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-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)CCCCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid?
The InChIKey is UXDPXZQHTDAXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47).
What are the key properties of 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid?
2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid has a molecular weight of 705.84 g/mol, XLogP of 3.59, 29 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 3432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).