(3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid

C46H84FNO6SSi3 — CID 69362685

About (3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid

(3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid (PubChem CID 69362685) has the molecular formula C46H84FNO6SSi3 and a molecular weight of 882.50 g/mol. Its IUPAC name is (3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
• PubChem CID: 69362685
• Molecular Formula: C46H84FNO6SSi3
• Molecular Weight: 882.50 g/mol
• Exact Mass: 881.53
• IUPAC Name: (3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
• SMILES: CC[C@@H](C(=O)C1([C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)CCC1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(F)=C/c1csc(C)n1
• InChI: InChI=1S/C46H84FNO6SSi3/c1-20-36(42(51)46(27-22-28-46)39(30-40(49)50)53-57(16,17)44(8,9)10)41(54-58(18,19)45(11,12)13)33(3)24-21-23-32(2)25-26-38(52-56(14,15)43(5,6)7)37(47)29-35-31-55-34(4)48-35/h25,29,31,33,36,38-39,41H,20-24,26-28,30H2,1-19H3,(H,49,50)/b32-25+,37-29-/t33-,36+,38-,39-,41-/m0/s1
• InChIKey: PLTIRIMHFJGXCI-PPGPWYFSSA-N
• XLogP: 14.32
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.50
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid?

The IUPAC name of (3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid (CID 69362685) is (3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid.

What is the SMILES notation for (3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid?

The canonical SMILES for (3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid is CC[C@@H](C(=O)C1([C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C)CCC1)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCC/C(C)=C/C[C@H](O[Si](C)(C)C(C)(C)C)/C(F)=C/c1csc(C)n1.

What is the InChIKey of (3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid?

The InChIKey is PLTIRIMHFJGXCI-PPGPWYFSSA-N. The full InChI is InChI=1S/C46H84FNO6SSi3/c1-20-36(42(51)46(27-22-28-46)39(30-40(49)50)53-57(16,17)44(8,9)10)41(54-58(18,19)45(11,12)13)33(3)24-21-23-32(2)25-26-38(52-56(14,15)43(5,6)7)37(47)29-35-31-55-34(4)48-35/h25,29,31,33,36,38-39,41H,20-24,26-28,30H2,1-19H3,(H,49,50)/b32-25+,37-29-/t33-,36+,38-,39-,41-/m0/s1.

What are the key properties of (3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid?

(3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid has a molecular weight of 882.50 g/mol, XLogP of 14.32, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1-[(2R,3S,4S,8E,11S,12Z)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2-ethyl-12-fluoro-4,8-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dienoyl]cyclobutyl]-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid is sourced from PubChem (CID 69362685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).