3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione

C24H43NO6 — CID 140648076

IUPAC3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione
SMILESCC(=O)C(CCCCCCCCCCCC(O)/C=C/[C@@H](O)[C@@H](N)CO)(C(C)=O)C(C)=O
InChIInChI=1S/C24H43NO6/c1-18(27)24(19(2)28,20(3)29)16-12-10-8-6-4-5-7-9-11-13-21(30)14-15-23(31)22(25)17-26/h14-15,21-23,26,30-31H,4-13,16-17,25H2,1-3H3/b15-14+/t21?,22-,23+/m0/s1
InChIKeyAZKXNIBNPLQEBA-MDMYCGCTSA-N
MW441.61 g/mol
LogP2.63
Rot. Bonds19

About 3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione

3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione (PubChem CID 140648076) has the molecular formula C24H43NO6 and a molecular weight of 441.61 g/mol. Its IUPAC name is 3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione
PubChem CID140648076
Molecular FormulaC24H43NO6
Molecular Weight441.61 g/mol
Exact Mass441.31
IUPAC Name3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione
SMILESCC(=O)C(CCCCCCCCCCCC(O)/C=C/[C@@H](O)[C@@H](N)CO)(C(C)=O)C(C)=O
InChIInChI=1S/C24H43NO6/c1-18(27)24(19(2)28,20(3)29)16-12-10-8-6-4-5-7-9-11-13-21(30)14-15-23(31)22(25)17-26/h14-15,21-23,26,30-31H,4-13,16-17,25H2,1-3H3/b15-14+/t21?,22-,23+/m0/s1
InChIKeyAZKXNIBNPLQEBA-MDMYCGCTSA-N
XLogP2.63
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,2S,3R,6S)-2-aminooctadec-4-ene-1,3,6-triol
CID 11449891
(E,2S,3R)-2-aminooctadec-4-ene-1,3,6-triol
CID 12991068
(E,2S,3R)-2-amino-6-methylheptadec-4-ene-1,3-diol
CID 89125113
(2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol
CID 159496210
[(E)-2-amino-3,6-dihydroxyoctadec-4-enyl] 16-hydroxyhexadecanoate
CID 174936972
N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide
CID 171119575
(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid
CID 156679628
(E,2S,3R)-2-amino-15-methylhexadec-4-ene-1,3-diol
CID 42608345
32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide
CID 171119499
3-acetyl-3-decyl-5,6,7-trihydroxyheptane-2,4-dione
CID 174996553
(E,2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 91886102
(2S,3R)-2-aminopentadec-4-ene-1,3-diol
CID 171149174

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione?
The IUPAC name of 3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione (CID 140648076) is 3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione.
What is the SMILES notation for 3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione?
The canonical SMILES for 3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione is CC(=O)C(CCCCCCCCCCCC(O)/C=C/[C@@H](O)[C@@H](N)CO)(C(C)=O)C(C)=O.
What is the InChIKey of 3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione?
The InChIKey is AZKXNIBNPLQEBA-MDMYCGCTSA-N. The full InChI is InChI=1S/C24H43NO6/c1-18(27)24(19(2)28,20(3)29)16-12-10-8-6-4-5-7-9-11-13-21(30)14-15-23(31)22(25)17-26/h14-15,21-23,26,30-31H,4-13,16-17,25H2,1-3H3/b15-14+/t21?,22-,23+/m0/s1.
What are the key properties of 3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione?
3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione has a molecular weight of 441.61 g/mol, XLogP of 2.63, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-[(E,15R,16S)-16-amino-12,15,17-trihydroxyheptadec-13-enyl]pentane-2,4-dione is sourced from PubChem (CID 140648076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).