(13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one

C29H49NO4S — CID 142225311

IUPAC(13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one
SMILESCCCCC(C)(C)C(=O)C(C)C(O)C(C)CCC/C(C)=C\CC(OC)/C(C)=C/c1csc(CO)n1
InChIInChI=1S/C29H49NO4S/c1-9-10-16-29(6,7)28(33)23(5)27(32)21(3)13-11-12-20(2)14-15-25(34-8)22(4)17-24-19-35-26(18-31)30-24/h14,17,19,21,23,25,27,31-32H,9-13,15-16,18H2,1-8H3/b20-14-,22-17+
InChIKeyQDWDZKBOPJHSFG-KCVQBWKQSA-N
MW507.78 g/mol
LogP6.98
Rot. Bonds17

About (13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one

(13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one (PubChem CID 142225311) has the molecular formula C29H49NO4S and a molecular weight of 507.78 g/mol. Its IUPAC name is (13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one.

Molecular Properties

Compound Name(13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one
PubChem CID142225311
Molecular FormulaC29H49NO4S
Molecular Weight507.78 g/mol
Exact Mass507.34
IUPAC Name(13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one
SMILESCCCCC(C)(C)C(=O)C(C)C(O)C(C)CCC/C(C)=C\CC(OC)/C(C)=C/c1csc(CO)n1
InChIInChI=1S/C29H49NO4S/c1-9-10-16-29(6,7)28(33)23(5)27(32)21(3)13-11-12-20(2)14-15-25(34-8)22(4)17-24-19-35-26(18-31)30-24/h14,17,19,21,23,25,27,31-32H,9-13,15-16,18H2,1-8H3/b20-14-,22-17+
InChIKeyQDWDZKBOPJHSFG-KCVQBWKQSA-N
XLogP6.98
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.78
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one with MolForge

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Related Compounds

(12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 21341837
(4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione
CID 91579077
ethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole
CID 142083736
(3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 71752741
(4R,5S,10Z,13S,14E)-13-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-dimethyl-1,3-dioxan-4-yl)-5-hydroxy-2,6,10,14-tetramethyl-15-(2-methyl-1,3-thiazol-4-yl)-4-propylpentadeca-10,14-dien-3-one
CID 58443513
(15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal
CID 90813669
(6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 59990602
(12Z,15E)-14-amino-3,7-dihydroxy-4,4,6,8,12,15-hexamethyl-16-(2-methyl-1,3-thiazol-4-yl)-5-oxohexadeca-12,15-dienal
CID 88941997
1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 3504418
(3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
CID 58720246
(12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one
CID 22966964
(12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 6010139

Frequently Asked Questions

What is the IUPAC name of (13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one?
The IUPAC name of (13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one (CID 142225311) is (13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one.
What is the SMILES notation for (13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one?
The canonical SMILES for (13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one is CCCCC(C)(C)C(=O)C(C)C(O)C(C)CCC/C(C)=C\CC(OC)/C(C)=C/c1csc(CO)n1.
What is the InChIKey of (13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one?
The InChIKey is QDWDZKBOPJHSFG-KCVQBWKQSA-N. The full InChI is InChI=1S/C29H49NO4S/c1-9-10-16-29(6,7)28(33)23(5)27(32)21(3)13-11-12-20(2)14-15-25(34-8)22(4)17-24-19-35-26(18-31)30-24/h14,17,19,21,23,25,27,31-32H,9-13,15-16,18H2,1-8H3/b20-14-,22-17+.
What are the key properties of (13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one?
(13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one has a molecular weight of 507.78 g/mol, XLogP of 6.98, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one is sourced from PubChem (CID 142225311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).