3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid

C38H66O15 — CID 121382319

IUPAC3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid
SMILESCCCCC(C)C(OC(=O)CC(CC(=O)O)CC(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)CC)OC(=O)CC(CC(=O)O)CC(=O)O
InChIInChI=1S/C38H66O15/c1-6-8-11-25(5)38(53-37(51)21-27(18-34(46)47)19-35(48)49)31(52-36(50)20-26(16-32(42)43)17-33(44)45)15-23(3)14-28(39)12-9-10-13-29(40)22-30(41)24(4)7-2/h23-31,38-41H,6-22H2,1-5H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyWAELWSHQKNAINO-UHFFFAOYSA-N
MW762.93 g/mol
LogP5.04
Rot. Bonds32

About 3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid

3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid (PubChem CID 121382319) has the molecular formula C38H66O15 and a molecular weight of 762.93 g/mol. Its IUPAC name is 3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid.

Molecular Properties

Compound Name3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid
PubChem CID121382319
Molecular FormulaC38H66O15
Molecular Weight762.93 g/mol
Exact Mass762.44
IUPAC Name3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid
SMILESCCCCC(C)C(OC(=O)CC(CC(=O)O)CC(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)CC)OC(=O)CC(CC(=O)O)CC(=O)O
InChIInChI=1S/C38H66O15/c1-6-8-11-25(5)38(53-37(51)21-27(18-34(46)47)19-35(48)49)31(52-36(50)20-26(16-32(42)43)17-33(44)45)15-23(3)14-28(39)12-9-10-13-29(40)22-30(41)24(4)7-2/h23-31,38-41H,6-22H2,1-5H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)
InChIKeyWAELWSHQKNAINO-UHFFFAOYSA-N
XLogP5.04
TPSA262.49 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500762.93
LogP ≤ 55.04
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-[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
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-[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
3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid
CID 21335513
(3S,4S)-3-hydroxy-4-methyloctanoic acid
CID 70788967
(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
16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid
CID 118625913
3-hydroxy-4-methylnonanoic acid
CID 118395332
ethane;(3R,4S)-3-hydroxy-4-methyloctanoic acid
CID 142967684

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid?
The IUPAC name of 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) is 3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid.
What is the SMILES notation for 3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid?
The canonical SMILES for 3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid is CCCCC(C)C(OC(=O)CC(CC(=O)O)CC(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)CC)OC(=O)CC(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid?
The InChIKey is WAELWSHQKNAINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H66O15/c1-6-8-11-25(5)38(53-37(51)21-27(18-34(46)47)19-35(48)49)31(52-36(50)20-26(16-32(42)43)17-33(44)45)15-23(3)14-28(39)12-9-10-13-29(40)22-30(41)24(4)7-2/h23-31,38-41H,6-22H2,1-5H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49).
What are the key properties of 3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid?
3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid has a molecular weight of 762.93 g/mol, XLogP of 5.04, 32 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[4-carboxy-3-(carboxymethyl)butanoyl]oxy-11,16,18-trihydroxy-5,9,19-trimethylhenicosan-7-yl]oxy-2-oxoethyl]pentanedioic acid is sourced from PubChem (CID 121382319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).