16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid

C28H53NO11 — CID 118625913

IUPAC16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid
SMILESCCCCC(C)C(O)C(O)(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)C(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C28H53NO11/c1-5-6-9-17(3)25(35)28(40,24(27(38)39)21(26(36)37)14-23(33)34)15-16(2)12-19(30)10-7-8-11-20(31)13-22(32)18(4)29/h16-22,24-25,30-32,35,40H,5-15,29H2,1-4H3,(H,33,34)(H,36,37)(H,38,39)
InChIKeyDZUOKSQTBDRYRG-UHFFFAOYSA-N
MW579.73 g/mol
LogP1.58
Rot. Bonds23

About 16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid

16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid (PubChem CID 118625913) has the molecular formula C28H53NO11 and a molecular weight of 579.73 g/mol. Its IUPAC name is 16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid
PubChem CID118625913
Molecular FormulaC28H53NO11
Molecular Weight579.73 g/mol
Exact Mass579.36
IUPAC Name16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid
SMILESCCCCC(C)C(O)C(O)(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)C(C(=O)O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C28H53NO11/c1-5-6-9-17(3)25(35)28(40,24(27(38)39)21(26(36)37)14-23(33)34)15-16(2)12-19(30)10-7-8-11-20(31)13-22(32)18(4)29/h16-22,24-25,30-32,35,40H,5-15,29H2,1-4H3,(H,33,34)(H,36,37)(H,38,39)
InChIKeyDZUOKSQTBDRYRG-UHFFFAOYSA-N
XLogP1.58
TPSA239.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 51.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

(2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol
CID 21119850
2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
CID 3432
3,8,12,13-tetrahydroxy-10,14-dimethyloctadecanoic acid
CID 21335513
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
(2S,3S,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,10,14,15-tetrol
CID 165365457
(2S,3S,5S)-2-hexyl-3,5-dihydroxyhexadecanoic acid
CID 14607539
(3S,4S)-3-hydroxy-4-methyloctanoic acid
CID 70788967
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
3-hydroxy-4-methylnonanoic acid
CID 118395332
ethane;(3R,4S)-3-hydroxy-4-methyloctanoic acid
CID 142967684
2-(15-methyltritriacontan-14-yl)butanedioic acid
CID 87918896

Frequently Asked Questions

What is the IUPAC name of 16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid?
The IUPAC name of 16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid (CID 118625913) is 16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid?
The canonical SMILES for 16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid is CCCCC(C)C(O)C(O)(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)C(C(=O)O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid?
The InChIKey is DZUOKSQTBDRYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53NO11/c1-5-6-9-17(3)25(35)28(40,24(27(38)39)21(26(36)37)14-23(33)34)15-16(2)12-19(30)10-7-8-11-20(31)13-22(32)18(4)29/h16-22,24-25,30-32,35,40H,5-15,29H2,1-4H3,(H,33,34)(H,36,37)(H,38,39).
What are the key properties of 16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid?
16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid has a molecular weight of 579.73 g/mol, XLogP of 1.58, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-amino-4,8,13,15-tetrahydroxy-4-(1-hydroxy-2-methylhexyl)-6-methylheptadecane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 118625913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).