2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid

C33H57NO14 — CID 10794752

IUPAC2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
SMILESCCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCCCC(O)CN)OC(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C33H57NO14/c1-4-5-10-21(3)31(48-30(42)18-23(33(45)46)16-28(39)40)26(47-29(41)17-22(32(43)44)15-27(37)38)14-20(2)13-24(35)11-8-6-7-9-12-25(36)19-34/h20-26,31,35-36H,4-19,34H2,1-3H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)
InChIKeyLTKGSCNZLUASHU-UHFFFAOYSA-N
MW691.81 g/mol
LogP3.20
Rot. Bonds29

About 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid

2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid (PubChem CID 10794752) has the molecular formula C33H57NO14 and a molecular weight of 691.81 g/mol. Its IUPAC name is 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
PubChem CID10794752
Molecular FormulaC33H57NO14
Molecular Weight691.81 g/mol
Exact Mass691.38
IUPAC Name2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
SMILESCCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCCCC(O)CN)OC(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C33H57NO14/c1-4-5-10-21(3)31(48-30(42)18-23(33(45)46)16-28(39)40)26(47-29(41)17-22(32(43)44)15-27(37)38)14-20(2)13-24(35)11-8-6-7-9-12-25(36)19-34/h20-26,31,35-36H,4-19,34H2,1-3H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)
InChIKeyLTKGSCNZLUASHU-UHFFFAOYSA-N
XLogP3.20
TPSA268.28 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.81
LogP ≤ 53.20
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)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
CID 3432
2-[2-[(3R,4R,5S,7S,16S)-17-amino-4,16-dihydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid
CID 102004434
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
(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
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
2-(7-methylpentadecyl)butanedioic acid
CID 141435269
(3R,5R)-3,5-dihydroxydocosanoic acid
CID 102203188
2-[2-(2-methylheptan-4-yloxy)-2-oxoethyl]hexanoic acid
CID 152693717

Frequently Asked Questions

What is the IUPAC name of 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid (CID 10794752) is 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-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)CCCCCCC(O)CN)OC(=O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid?
The InChIKey is LTKGSCNZLUASHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H57NO14/c1-4-5-10-21(3)31(48-30(42)18-23(33(45)46)16-28(39)40)26(47-29(41)17-22(32(43)44)15-27(37)38)14-20(2)13-24(35)11-8-6-7-9-12-25(36)19-34/h20-26,31,35-36H,4-19,34H2,1-3H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46).
What are the key properties of 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid?
2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid has a molecular weight of 691.81 g/mol, XLogP of 3.20, 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)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 10794752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).