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

C19H29NO2S — CID 162819047

IUPAC(4S,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
SMILESCCC(=O)[C@@H](C)CCCC(C)=CC[C@H](O)/C=C/c1csc(C)n1
InChIInChI=1S/C19H29NO2S/c1-5-19(22)15(3)8-6-7-14(2)9-11-18(21)12-10-17-13-23-16(4)20-17/h9-10,12-13,15,18,21H,5-8,11H2,1-4H3/b12-10+,14-9?/t15-,18-/m0/s1
InChIKeyBSUTWIMCWXXFTI-MIFTZOPASA-N
MW335.51 g/mol
LogP4.95
Rot. Bonds10

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

(4S,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one (PubChem CID 162819047) has the molecular formula C19H29NO2S and a molecular weight of 335.51 g/mol. Its IUPAC name is (4S,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one.

Molecular Properties

Compound Name(4S,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
PubChem CID162819047
Molecular FormulaC19H29NO2S
Molecular Weight335.51 g/mol
Exact Mass335.19
IUPAC Name(4S,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
SMILESCCC(=O)[C@@H](C)CCCC(C)=CC[C@H](O)/C=C/c1csc(C)n1
InChIInChI=1S/C19H29NO2S/c1-5-19(22)15(3)8-6-7-14(2)9-11-18(21)12-10-17-13-23-16(4)20-17/h9-10,12-13,15,18,21H,5-8,11H2,1-4H3/b12-10+,14-9?/t15-,18-/m0/s1
InChIKeyBSUTWIMCWXXFTI-MIFTZOPASA-N
XLogP4.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
Epothilone K
CID 23242270
(4S,11Z,14S)-4-hydroxy-5,7-dimethyl-14-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclotetradec-11-ene-2,6-dione
CID 44559967
(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-methyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 44559969
(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

Frequently Asked Questions

What is the IUPAC name of (4S,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?
The IUPAC name of (4S,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one (CID 162819047) is (4S,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one.
What is the SMILES notation for (4S,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?
The canonical SMILES for (4S,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one is CCC(=O)[C@@H](C)CCCC(C)=CC[C@H](O)/C=C/c1csc(C)n1.
What is the InChIKey of (4S,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?
The InChIKey is BSUTWIMCWXXFTI-MIFTZOPASA-N. The full InChI is InChI=1S/C19H29NO2S/c1-5-19(22)15(3)8-6-7-14(2)9-11-18(21)12-10-17-13-23-16(4)20-17/h9-10,12-13,15,18,21H,5-8,11H2,1-4H3/b12-10+,14-9?/t15-,18-/m0/s1.
What are the key properties of (4S,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one?
(4S,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one has a molecular weight of 335.51 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11S,12E)-11-hydroxy-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one is sourced from PubChem (CID 162819047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).