(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

C27H36ClNO6S — CID 135746247

IUPAC(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
SMILESCC[C@@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/Cl)COC[C@H](C)[C@@H]1O
InChIInChI=1S/C27H36ClNO6S/c1-6-19-25(32)15(2)13-34-14-18(28)8-9-21(17-7-10-22-20(11-17)29-16(3)36-22)35-24(31)12-23(30)27(4,5)26(19)33/h7-8,10-11,15,19,21,23,25,30,32H,6,9,12-14H2,1-5H3/b18-8+/t15-,19-,21-,23-,25-/m0/s1
InChIKeyDUGBTDKVURTTGD-OPAYWYGOSA-N
MW538.11 g/mol
LogP5.10
Rot. Bonds2

About (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

(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 (PubChem CID 135746247) has the molecular formula C27H36ClNO6S and a molecular weight of 538.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135746247
Molecular FormulaC27H36ClNO6S
Molecular Weight538.11 g/mol
Exact Mass537.20
IUPAC Name(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
SMILESCC[C@@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/Cl)COC[C@H](C)[C@@H]1O
InChIInChI=1S/C27H36ClNO6S/c1-6-19-25(32)15(2)13-34-14-18(28)8-9-21(17-7-10-22-20(11-17)29-16(3)36-22)35-24(31)12-23(30)27(4,5)26(19)33/h7-8,10-11,15,19,21,23,25,30,32H,6,9,12-14H2,1-5H3/b18-8+/t15-,19-,21-,23-,25-/m0/s1
InChIKeyDUGBTDKVURTTGD-OPAYWYGOSA-N
XLogP5.10
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.11
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(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
(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
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,3S,7S,10R,12S,16R)-11-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-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 58537136
(1R,4S,8S,11R,15S,16S,18S)-4,11-dihydroxy-18-(hydroxymethyl)-3,3,11,15-tetramethyl-8-(2-methyl-1,3-benzothiazol-5-yl)-7,17-dioxabicyclo[14.3.0]nonadecane-2,6-dione
CID 71055973
[(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] N-[3-(2,5-dioxopyrrol-1-yl)propyl]carbamate
CID 91180754
[(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] N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
CID 91525919

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](c2ccc3sc(C)nc3c2)C/C=C(/Cl)COC[C@H](C)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is DUGBTDKVURTTGD-OPAYWYGOSA-N. The full InChI is InChI=1S/C27H36ClNO6S/c1-6-19-25(32)15(2)13-34-14-18(28)8-9-21(17-7-10-22-20(11-17)29-16(3)36-22)35-24(31)12-23(30)27(4,5)26(19)33/h7-8,10-11,15,19,21,23,25,30,32H,6,9,12-14H2,1-5H3/b18-8+/t15-,19-,21-,23-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 538.11 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135746247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).