(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

C39H68FNO5SSi2 — CID 177436988

About (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

(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 (PubChem CID 177436988) has the molecular formula C39H68FNO5SSi2 and a molecular weight of 738.21 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 177436988
• Molecular Formula: C39H68FNO5SSi2
• Molecular Weight: 738.21 g/mol
• Exact Mass: 737.43
• IUPAC Name: (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
• SMILES: CC[Si](CC)(CC)O[C@H]1[C@@H](C)CC[C@@H](F)/C(C)=C\CC(/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O[Si](CC)(CC)CC)C(C)(C)C(=O)[C@@H]1C
• InChI: InChI=1S/C39H68FNO5SSi2/c1-14-48(15-2,16-3)45-35-25-36(42)44-34(29(9)24-32-26-47-31(11)41-32)23-21-27(7)33(40)22-20-28(8)37(30(10)38(43)39(35,12)13)46-49(17-4,18-5)19-6/h21,24,26,28,30,33-35,37H,14-20,22-23,25H2,1-13H3/b27-21-,29-24+/t28-,30+,33+,34?,35-,37-/m0/s1
• InChIKey: KXMXDPHUXIJCNS-JRIXQCFKSA-N
• XLogP: 11.27
• TPSA: 74.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.21
LogP ≤ 5	11.27
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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[Si](CC)(CC)O[C@H]1[C@@H](C)CC[C@@H](F)/C(C)=C\CC(/C(C)=C/c2csc(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,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?

The InChIKey is KXMXDPHUXIJCNS-JRIXQCFKSA-N. The full InChI is InChI=1S/C39H68FNO5SSi2/c1-14-48(15-2,16-3)45-35-25-36(42)44-34(29(9)24-32-26-47-31(11)41-32)23-21-27(7)33(40)22-20-28(8)37(30(10)38(43)39(35,12)13)46-49(17-4,18-5)19-6/h21,24,26,28,30,33-35,37H,14-20,22-23,25H2,1-13H3/b27-21-,29-24+/t28-,30+,33+,34?,35-,37-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 738.21 g/mol, XLogP of 11.27, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 177436988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).