[(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate

C27H41NO5S — CID 10814980

IUPAC[(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate
SMILESC=CC[C@@H](OC(=O)[C@H]1CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H]1O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C27H41NO5S/c1-8-11-22(17(3)14-20-15-34-19(5)28-20)33-26(32)21-13-10-9-12-16(2)23(29)18(4)24(30)27(6,7)25(21)31/h8,14-16,18,21-23,25,29,31H,1,9-13H2,2-7H3/b17-14+/t16-,18+,21-,22+,23-,25-/m0/s1
InChIKeyZDIOIYITKHXMDX-MYJBAWJKSA-N
MW491.69 g/mol
LogP5.12
Rot. Bonds6

About [(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate

[(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate (PubChem CID 10814980) has the molecular formula C27H41NO5S and a molecular weight of 491.69 g/mol. Its IUPAC name is [(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate.

Molecular Properties

Compound Name[(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate
PubChem CID10814980
Molecular FormulaC27H41NO5S
Molecular Weight491.69 g/mol
Exact Mass491.27
IUPAC Name[(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate
SMILESC=CC[C@@H](OC(=O)[C@H]1CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H]1O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C27H41NO5S/c1-8-11-22(17(3)14-20-15-34-19(5)28-20)33-26(32)21-13-10-9-12-16(2)23(29)18(4)24(30)27(6,7)25(21)31/h8,14-16,18,21-23,25,29,31H,1,9-13H2,2-7H3/b17-14+/t16-,18+,21-,22+,23-,25-/m0/s1
InChIKeyZDIOIYITKHXMDX-MYJBAWJKSA-N
XLogP5.12
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.69
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate with MolForge

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Related Compounds

4,8-dihydroxy-15-[1-hydroxy-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5,5,7,9,13-pentamethyl-1-azacyclopentadec-13-ene-2,6-dione
CID 74956294
(3S,6R,7S,8R,12R,13S)-13-[(2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,9-dioxo-oxacyclotridecane-2-carboxylic acid
CID 90885819
(1S,2S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-2,8,8,10,12,16-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10311583
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate
CID 11266290
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6,14-trione
CID 90749632
ethyl (7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4-oxa-17-azabicyclo[14.1.0]heptadecane-17-carboxylate
CID 59066073
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
CID 118141707
(1R,2R,6S,7S,8R,11S,15S)-2,7,11-trihydroxy-2,6,8,10,10-pentamethyl-15-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-14-azabicyclo[11.3.1]heptadec-13-en-9-one
CID 59070255
(2R,6S,9R,10S,11S,15R)-15-amino-6,10-dihydroxy-7,7,9,11-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-16-oxa-3-azabicyclo[13.1.1]heptadecane-4,8-dione
CID 146222069
17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 23521743
(4S,7R,8S,9S,13S,14S,16S)-4,8-dihydroxy-14-methoxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
CID 163423996
(7S,10R,11S,12S,16R)-17-acetyl-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 90719323

Frequently Asked Questions

What is the IUPAC name of [(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate?
The IUPAC name of [(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate (CID 10814980) is [(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate.
What is the SMILES notation for [(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate?
The canonical SMILES for [(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate is C=CC[C@@H](OC(=O)[C@H]1CCCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H]1O)/C(C)=C/c1csc(C)n1.
What is the InChIKey of [(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate?
The InChIKey is ZDIOIYITKHXMDX-MYJBAWJKSA-N. The full InChI is InChI=1S/C27H41NO5S/c1-8-11-22(17(3)14-20-15-34-19(5)28-20)33-26(32)21-13-10-9-12-16(2)23(29)18(4)24(30)27(6,7)25(21)31/h8,14-16,18,21-23,25,29,31H,1,9-13H2,2-7H3/b17-14+/t16-,18+,21-,22+,23-,25-/m0/s1.
What are the key properties of [(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate?
[(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate has a molecular weight of 491.69 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3R)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (1S,2S,5R,6S,7S)-2,6-dihydroxy-3,3,5,7-tetramethyl-4-oxocycloundecane-1-carboxylate is sourced from PubChem (CID 10814980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).