(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

C27H37ClN2O5S — CID 10208965

IUPAC(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
SMILESCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@H](c2ccc3sc(C)nc3c2)C/C=C(/Cl)COC[C@H](C)[C@@H]1O
InChIInChI=1S/C27H37ClN2O5S/c1-6-19-25(33)15(2)13-35-14-18(28)8-9-20(17-7-10-22-21(11-17)29-16(3)36-22)30-24(32)12-23(31)27(4,5)26(19)34/h7-8,10-11,15,19-20,23,25,31,33H,6,9,12-14H2,1-5H3,(H,30,32)/b18-8+/t15-,19+,20-,23-,25-/m0/s1
InChIKeyZYJPCFFIUQVPQL-HOTBLOHYSA-N
MW537.12 g/mol
LogP4.67
Rot. Bonds2

About (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

(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 (PubChem CID 10208965) has the molecular formula C27H37ClN2O5S and a molecular weight of 537.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10208965
Molecular FormulaC27H37ClN2O5S
Molecular Weight537.12 g/mol
Exact Mass536.21
IUPAC Name(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
SMILESCC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@H](c2ccc3sc(C)nc3c2)C/C=C(/Cl)COC[C@H](C)[C@@H]1O
InChIInChI=1S/C27H37ClN2O5S/c1-6-19-25(33)15(2)13-35-14-18(28)8-9-20(17-7-10-22-21(11-17)29-16(3)36-22)30-24(32)12-23(31)27(4,5)26(19)34/h7-8,10-11,15,19-20,23,25,31,33H,6,9,12-14H2,1-5H3,(H,30,32)/b18-8+/t15-,19+,20-,23-,25-/m0/s1
InChIKeyZYJPCFFIUQVPQL-HOTBLOHYSA-N
XLogP4.67
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.12
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 9806054
(8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 59890428
(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-oxa-8-azacyclohexadec-4-ene-9,13-dione
CID 69957488
(4Z,7S,11S,14R,15S,16S)-4-fluoro-11,15-dihydroxy-12,12,14,16-tetramethyl-7-(2-methyl-1,3-benzothiazol-5-yl)-1-oxa-8-azacyclohexadec-4-ene-9,13-dione
CID 69971078
(1S,5S,6S,7R,10S,14S,16S)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-(2-methyl-1,3-benzothiazol-5-yl)-3,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
CID 88042663
(1R,5S,6S,7R,10S,14S,16R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
CID 88072609
(1S,5S,6S,7R,10S,14S,16S)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-(2-methyl-1,3-benzothiazol-5-yl)-4,17-dioxa-13-azabicyclo[14.1.0]heptadecane-8,12-dione
CID 88072710
(8S,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 91352182
[(1R,5R,16R)-5,14,16-trimethyl-9-(2-methyl-1,3-benzothiazol-5-yl)-11,15-dioxo-6-oxa-10-azatricyclo[12.3.1.05,7]octadecan-17-yl] hypofluorite
CID 142001512
(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
(4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,9-trimethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-7-prop-2-enyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10143244
(4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 10229082

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)N[C@H](c2ccc3sc(C)nc3c2)C/C=C(/Cl)COC[C@H](C)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is ZYJPCFFIUQVPQL-HOTBLOHYSA-N. The full InChI is InChI=1S/C27H37ClN2O5S/c1-6-19-25(33)15(2)13-35-14-18(28)8-9-20(17-7-10-22-21(11-17)29-16(3)36-22)30-24(32)12-23(31)27(4,5)26(19)34/h7-8,10-11,15,19-20,23,25,31,33H,6,9,12-14H2,1-5H3,(H,30,32)/b18-8+/t15-,19+,20-,23-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 537.12 g/mol, XLogP of 4.67, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10208965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).