(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

C25H47NO9 — CID 162967875

IUPAC(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
SMILESCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](O)C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)CN
InChIInChI=1S/C25H47NO9/c1-4-17(3)24(35-23(32)13-18(25(33)34)12-22(30)31)21(29)11-16(2)9-7-5-6-8-10-19(27)14-20(28)15-26/h16-21,24,27-29H,4-15,26H2,1-3H3,(H,30,31)(H,33,34)/t16-,17+,18+,19+,20-,21-,24+/m0/s1
InChIKeyRXORSUNDLFDGCD-NMKPKAMASA-N
MW505.65 g/mol
LogP2.31
Rot. Bonds21

About (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

(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 (PubChem CID 162967875) has the molecular formula C25H47NO9 and a molecular weight of 505.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162967875
Molecular FormulaC25H47NO9
Molecular Weight505.65 g/mol
Exact Mass505.33
IUPAC Name(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
SMILESCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](O)C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)CN
InChIInChI=1S/C25H47NO9/c1-4-17(3)24(35-23(32)13-18(25(33)34)12-22(30)31)21(29)11-16(2)9-7-5-6-8-10-19(27)14-20(28)15-26/h16-21,24,27-29H,4-15,26H2,1-3H3,(H,30,31)(H,33,34)/t16-,17+,18+,19+,20-,21-,24+/m0/s1
InChIKeyRXORSUNDLFDGCD-NMKPKAMASA-N
XLogP2.31
TPSA187.61 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 52.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
CID 10794752
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-[(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-(18-amino-15,17-dihydroxy-4,8-dimethylnonadecan-6-yl)oxycarbonylbutanedioic acid
CID 122227141
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-[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-(7-methylpentadecyl)butanedioic acid
CID 141435269
(3R,5R)-3,5-dihydroxydocosanoic acid
CID 102203188
3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid
CID 21335513
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@@H](O)C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)CN.
What is the InChIKey of (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?
The InChIKey is RXORSUNDLFDGCD-NMKPKAMASA-N. The full InChI is InChI=1S/C25H47NO9/c1-4-17(3)24(35-23(32)13-18(25(33)34)12-22(30)31)21(29)11-16(2)9-7-5-6-8-10-19(27)14-20(28)15-26/h16-21,24,27-29H,4-15,26H2,1-3H3,(H,30,31)(H,33,34)/t16-,17+,18+,19+,20-,21-,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 505.65 g/mol, XLogP of 2.31, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162967875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).