(4S,7R,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxacyclohexadec-13-ene-2,6-dione

C37H63NO5SSi2 — CID 10865357

About (4S,7R,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 10865357) has the molecular formula C37H63NO5SSi2 and a molecular weight of 690.15 g/mol. Its IUPAC name is (4S,7R,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 10865357
• Molecular Formula: C37H63NO5SSi2
• Molecular Weight: 690.15 g/mol
• Exact Mass: 689.40
• IUPAC Name: (4S,7R,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: Cc1nc(C#C[C@@H]2C/C=C/CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)cs1
• InChI: InChI=1S/C37H63NO5SSi2/c1-26-20-18-16-17-19-21-30(23-22-29-25-44-28(3)38-29)41-32(39)24-31(42-45(12,13)35(4,5)6)37(10,11)34(40)27(2)33(26)43-46(14,15)36(7,8)9/h17,19,25-27,30-31,33H,16,18,20-21,24H2,1-15H3/b19-17+/t26-,27+,30-,31-,33-/m0/s1
• InChIKey: FNLBNHCIFZFKPB-ZMRNCYDOSA-N
• XLogP: 9.88
• TPSA: 74.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.15
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 10865357) is (4S,7R,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxacyclohexadec-13-ene-2,6-dione is Cc1nc(C#C[C@@H]2C/C=C/CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O2)cs1.

What is the InChIKey of (4S,7R,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is FNLBNHCIFZFKPB-ZMRNCYDOSA-N. The full InChI is InChI=1S/C37H63NO5SSi2/c1-26-20-18-16-17-19-21-30(23-22-29-25-44-28(3)38-29)41-32(39)24-31(42-45(12,13)35(4,5)6)37(10,11)34(40)27(2)33(26)43-46(14,15)36(7,8)9/h17,19,25-27,30-31,33H,16,18,20-21,24H2,1-15H3/b19-17+/t26-,27+,30-,31-,33-/m0/s1.

What are the key properties of (4S,7R,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxacyclohexadec-13-ene-2,6-dione?

(4S,7R,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 690.15 g/mol, XLogP of 9.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,13E,16S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5,5,7,9-tetramethyl-16-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 10865357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).