(4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione

C26H34ClNO6S — CID 135746249

IUPAC(4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione
SMILESCc1nc2cc([C@@H]3C/C=C(/Cl)CCO[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1
InChIInChI=1S/C26H34ClNO6S/c1-14-24(31)15(2)33-11-10-18(27)7-8-20(17-6-9-21-19(12-17)28-16(3)35-21)34-23(30)13-22(29)26(4,5)25(14)32/h6-7,9,12,14-15,20,22,24,29,31H,8,10-11,13H2,1-5H3/b18-7+/t14-,15+,20-,22-,24-/m0/s1
InChIKeyDMRJQWIDLCJDSI-BSOMLDOJSA-N
MW524.08 g/mol
LogP4.85
Rot. Bonds1

About (4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione

(4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione (PubChem CID 135746249) has the molecular formula C26H34ClNO6S and a molecular weight of 524.08 g/mol. Its IUPAC name is (4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione.

Molecular Properties

Compound Name(4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione
PubChem CID135746249
Molecular FormulaC26H34ClNO6S
Molecular Weight524.08 g/mol
Exact Mass523.18
IUPAC Name(4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione
SMILESCc1nc2cc([C@@H]3C/C=C(/Cl)CCO[C@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1
InChIInChI=1S/C26H34ClNO6S/c1-14-24(31)15(2)33-11-10-18(27)7-8-20(17-6-9-21-19(12-17)28-16(3)35-21)34-23(30)13-22(29)26(4,5)25(14)32/h6-7,9,12,14-15,20,22,24,29,31H,8,10-11,13H2,1-5H3/b18-7+/t14-,15+,20-,22-,24-/m0/s1
InChIKeyDMRJQWIDLCJDSI-BSOMLDOJSA-N
XLogP4.85
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.08
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione with MolForge

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Related Compounds

(3E,6S,10S,13S,14S,15S)-3-chloro-13-ethyl-10,14-dihydroxy-11,11,15-trimethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1,7-dioxacyclohexadec-3-ene-8,12-dione
CID 135746247
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 11156611
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 68812052
(3S,7S,10R,11S,12S,13E)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4-oxabicyclo[14.1.0]heptadec-13-ene-5,9-dione
CID 59732609
(1S,7S,10R,11S,12S,16R)-7-hydroxy-8,8,10,11,12,16-hexamethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87104940
(3E,6S,10S,13R,14S,15S)-3-chloro-13-ethyl-10,14-dihydroxy-11,11,15-trimethyl-6-(2-methyl-1,3-benzothiazol-5-yl)-1-oxa-7-azacyclohexadec-3-ene-8,12-dione
CID 10208965
(3Z,6S,10S,13R,14S,15S)-10,14-dihydroxy-3,11,11,13,15-pentamethyl-6-(2-methyl-1,3-benzoxazol-5-yl)-7-oxa-17-azabicyclo[14.1.0]heptadec-3-ene-8,12-dione
CID 59732510
benzyl [(4S,7R,8S,9S,16S)-4-hydroxy-5,5,9,13-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-2,6-dioxo-7-prop-2-enyl-1-oxacyclohexadec-13-en-8-yl] carbonate
CID 91615070
(1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59818459
(1S,3S,7S,10R,11S)-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(2-methyl-1,3-benzothiazol-5-yl)-10-prop-2-enyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90699632
(4S,7S,8S,9S,13Z,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 135756069
(4S,7R,8S,9S,13E,16S)-16-[2-(aminomethyl)-1,3-benzoxazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 173080854

Frequently Asked Questions

What is the IUPAC name of (4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione?
The IUPAC name of (4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione (CID 135746249) is (4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione.
What is the SMILES notation for (4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione?
The canonical SMILES for (4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione is Cc1nc2cc([C@@H]3C/C=C(/Cl)CCO[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 (4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione?
The InChIKey is DMRJQWIDLCJDSI-BSOMLDOJSA-N. The full InChI is InChI=1S/C26H34ClNO6S/c1-14-24(31)15(2)33-11-10-18(27)7-8-20(17-6-9-21-19(12-17)28-16(3)35-21)34-23(30)13-22(29)26(4,5)25(14)32/h6-7,9,12,14-15,20,22,24,29,31H,8,10-11,13H2,1-5H3/b18-7+/t14-,15+,20-,22-,24-/m0/s1.
What are the key properties of (4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione?
(4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione has a molecular weight of 524.08 g/mol, XLogP of 4.85, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7S,11S,14S,15S,16R)-4-chloro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1,8-dioxacyclohexadec-4-ene-9,13-dione is sourced from PubChem (CID 135746249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).