(4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione

C38H66BrNO6SSi2 — CID 91606308

IUPAC(4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](C)CCCC(=O)[C@@H](Br)C[C@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@H]1C
InChIInChI=1S/C38H66BrNO6SSi2/c1-13-48(14-2,15-3)45-34-24-35(42)44-33(27(8)22-30-25-47-29(10)40-30)23-31(39)32(41)21-19-20-26(7)36(28(9)37(43)38(34,11)12)46-49(16-4,17-5)18-6/h22,25-26,28,31,33-34,36H,13-21,23-24H2,1-12H3/t26-,28+,31+,33-,34+,36-/m1/s1
InChIKeyXRIRRWSSIOVEKX-BKFYYUPYSA-N
MW801.09 g/mol
LogP10.71
Rot. Bonds12

About (4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione

(4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione (PubChem CID 91606308) has the molecular formula C38H66BrNO6SSi2 and a molecular weight of 801.09 g/mol. Its IUPAC name is (4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione.

Molecular Properties

Compound Name(4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione
PubChem CID91606308
Molecular FormulaC38H66BrNO6SSi2
Molecular Weight801.09 g/mol
Exact Mass799.33
IUPAC Name(4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](C)CCCC(=O)[C@@H](Br)C[C@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@H]1C
InChIInChI=1S/C38H66BrNO6SSi2/c1-13-48(14-2,15-3)45-34-24-35(42)44-33(27(8)22-30-25-47-29(10)40-30)23-31(39)32(41)21-19-20-26(7)36(28(9)37(43)38(34,11)12)46-49(16-4,17-5)18-6/h22,25-26,28,31,33-34,36H,13-21,23-24H2,1-12H3/t26-,28+,31+,33-,34+,36-/m1/s1
InChIKeyXRIRRWSSIOVEKX-BKFYYUPYSA-N
XLogP10.71
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.09
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione with MolForge

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Related Compounds

(7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59014875
(4S,7R,8S,9S,16S)-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-1-oxacyclohexadec-13-ene-2,6-dione
CID 91519371
(7S,10R,11S,12S,16R)-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 91393836
(7S,10R,11S,12S,16R)-17-(2-hydroxyethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 59014883
(4S,7R,8S,13R,14S)-14-azido-13-hydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6-dione
CID 140570738
(4S,7R,8S,9S,12R,13Z)-12-fluoro-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-1-oxacyclohexadec-13-ene-2,6-dione
CID 177436988
(4S,7R,8S,13Z,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[(Z)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 67585422
(4S,10E,13Z)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-triethylsilyloxy-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 70803671
(4S,7S,8R,9S,13Z,16S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5,7,8,9,13-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 71127676
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
(1S,3S,7S,10R,11S,12S,16S)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadec-14-ene-5,9-dione
CID 91413785
(1S,3S,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]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59949922

Frequently Asked Questions

What is the IUPAC name of (4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione?
The IUPAC name of (4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione (CID 91606308) is (4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione.
What is the SMILES notation for (4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione?
The canonical SMILES for (4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione is CC[Si](CC)(CC)O[C@@H]1[C@H](C)CCCC(=O)[C@@H](Br)C[C@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@H]1C.
What is the InChIKey of (4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione?
The InChIKey is XRIRRWSSIOVEKX-BKFYYUPYSA-N. The full InChI is InChI=1S/C38H66BrNO6SSi2/c1-13-48(14-2,15-3)45-34-24-35(42)44-33(27(8)22-30-25-47-29(10)40-30)23-31(39)32(41)21-19-20-26(7)36(28(9)37(43)38(34,11)12)46-49(16-4,17-5)18-6/h22,25-26,28,31,33-34,36H,13-21,23-24H2,1-12H3/t26-,28+,31+,33-,34+,36-/m1/s1.
What are the key properties of (4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione?
(4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione has a molecular weight of 801.09 g/mol, XLogP of 10.71, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,8R,9R,14S,16R)-14-bromo-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-bis(triethylsilyloxy)-oxacyclohexadecane-2,6,13-trione is sourced from PubChem (CID 91606308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).