(3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione

C26H34FNO6S — CID 10142138

IUPAC(3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione
SMILESCc1nc2cc([C@@H]3C/C=C(/F)COC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1
InChIInChI=1S/C26H34FNO6S/c1-14-12-33-13-18(27)7-8-20(17-6-9-21-19(10-17)28-16(3)35-21)34-23(30)11-22(29)26(4,5)25(32)15(2)24(14)31/h6-7,9-10,14-15,20,22,24,29,31H,8,11-13H2,1-5H3/b18-7+/t14-,15+,20-,22-,24-/m0/s1
InChIKeyJIJSAZAGGRKLLA-BSOMLDOJSA-N
MW507.62 g/mol
LogP4.44
Rot. Bonds1

About (3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione

(3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione (PubChem CID 10142138) has the molecular formula C26H34FNO6S and a molecular weight of 507.62 g/mol. Its IUPAC name is (3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione.

Molecular Properties

Compound Name(3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione
PubChem CID10142138
Molecular FormulaC26H34FNO6S
Molecular Weight507.62 g/mol
Exact Mass507.21
IUPAC Name(3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione
SMILESCc1nc2cc([C@@H]3C/C=C(/F)COC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1
InChIInChI=1S/C26H34FNO6S/c1-14-12-33-13-18(27)7-8-20(17-6-9-21-19(10-17)28-16(3)35-21)34-23(30)11-22(29)26(4,5)25(32)15(2)24(14)31/h6-7,9-10,14-15,20,22,24,29,31H,8,11-13H2,1-5H3/b18-7+/t14-,15+,20-,22-,24-/m0/s1
InChIKeyJIJSAZAGGRKLLA-BSOMLDOJSA-N
XLogP4.44
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione with MolForge

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7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-3-(trifluoromethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
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(13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-16-(trifluoromethyl)-1-oxacyclohexadec-13-ene-2,6-dione
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(4E,7S,11S,14R,15S,16S)-4-fluoro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione
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Frequently Asked Questions

What is the IUPAC name of (3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione?
The IUPAC name of (3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione (CID 10142138) is (3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione.
What is the SMILES notation for (3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione?
The canonical SMILES for (3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione is Cc1nc2cc([C@@H]3C/C=C(/F)COC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1.
What is the InChIKey of (3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione?
The InChIKey is JIJSAZAGGRKLLA-BSOMLDOJSA-N. The full InChI is InChI=1S/C26H34FNO6S/c1-14-12-33-13-18(27)7-8-20(17-6-9-21-19(10-17)28-16(3)35-21)34-23(30)11-22(29)26(4,5)25(32)15(2)24(14)31/h6-7,9-10,14-15,20,22,24,29,31H,8,11-13H2,1-5H3/b18-7+/t14-,15+,20-,22-,24-/m0/s1.
What are the key properties of (3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione?
(3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione has a molecular weight of 507.62 g/mol, XLogP of 4.44, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6S,10S,13R,14S,15S)-3-fluoro-10,14-dihydroxy-11,11,13,15-tetramethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione is sourced from PubChem (CID 10142138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).