(4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one

C18H27NO2S — CID 44559969

IUPAC(4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
SMILESCCC(=O)[C@@H](C)CCC/C=C\C[C@H](O)/C=C/c1csc(C)n1
InChIInChI=1S/C18H27NO2S/c1-4-18(21)14(2)9-7-5-6-8-10-17(20)12-11-16-13-22-15(3)19-16/h6,8,11-14,17,20H,4-5,7,9-10H2,1-3H3/b8-6-,12-11+/t14-,17-/m0/s1
InChIKeyHYNDSRJYSBDNCW-JRHHNZPPSA-N
MW321.49 g/mol
LogP4.56
Rot. Bonds10

About (4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one

(4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one (PubChem CID 44559969) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is (4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one.

Molecular Properties

Compound Name(4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
PubChem CID44559969
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
SMILESCCC(=O)[C@@H](C)CCC/C=C\C[C@H](O)/C=C/c1csc(C)n1
InChIInChI=1S/C18H27NO2S/c1-4-18(21)14(2)9-7-5-6-8-10-17(20)12-11-16-13-22-15(3)19-16/h6,8,11-14,17,20H,4-5,7,9-10H2,1-3H3/b8-6-,12-11+/t14-,17-/m0/s1
InChIKeyHYNDSRJYSBDNCW-JRHHNZPPSA-N
XLogP4.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one 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

(4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,4,6,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
CID 11761347
(4S,8Z,11S,12E)-11-Hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 11100179
(4S,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 11121220
Hydroxyketone 12
CID 21589491
(1E,3S,5Z,10S,11R)-2,10-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol
CID 71188974
(4R,5S,6S,10Z,13S,14E)-5,13-dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
CID 44559968
(4S,8Z,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 44559970
(6Z,10E)-9-hydroxy-6,10-dimethyl-11-(2-methyl-1,3-thiazol-4-yl)undeca-6,10-dien-3-one
CID 11312847
(4R,5R,6R,10Z,13S,14E)-5,13-dihydroxy-4,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-diene-3,7-dione
CID 11475695
5,13-Dihydroxy-2,2,4,6-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dien-3-one
CID 75069676
11-Hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 75069677
11-Hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 75069678

Frequently Asked Questions

What is the IUPAC name of (4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?
The IUPAC name of (4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one (CID 44559969) is (4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one.
What is the SMILES notation for (4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?
The canonical SMILES for (4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one is CCC(=O)[C@@H](C)CCC/C=C\C[C@H](O)/C=C/c1csc(C)n1.
What is the InChIKey of (4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?
The InChIKey is HYNDSRJYSBDNCW-JRHHNZPPSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-4-18(21)14(2)9-7-5-6-8-10-17(20)12-11-16-13-22-15(3)19-16/h6,8,11-14,17,20H,4-5,7,9-10H2,1-3H3/b8-6-,12-11+/t14-,17-/m0/s1.
What are the key properties of (4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?
(4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one has a molecular weight of 321.49 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8Z,11S,12E)-11-hydroxy-4-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one is sourced from PubChem (CID 44559969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).