(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

C39H69NO5SSi2 — CID 91519371

About (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

(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 (PubChem CID 91519371) has the molecular formula C39H69NO5SSi2 and a molecular weight of 720.22 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 91519371
• Molecular Formula: C39H69NO5SSi2
• Molecular Weight: 720.22 g/mol
• Exact Mass: 719.44
• IUPAC Name: (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
• SMILES: CC[Si](CC)(CC)O[C@H]1[C@@H](C)CCCC(C)=CC[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
• InChI: InChI=1S/C39H69NO5SSi2/c1-14-47(15-2,16-3)44-35-26-36(41)43-34(30(9)25-33-27-46-32(11)40-33)24-23-28(7)21-20-22-29(8)37(31(10)38(42)39(35,12)13)45-48(17-4,18-5)19-6/h23,25,27,29,31,34-35,37H,14-22,24,26H2,1-13H3/t29-,31+,34-,35-,37-/m0/s1
• InChIKey: CAUVKHJFPOWJGU-KLZRPAIPSA-N
• XLogP: 11.33
• TPSA: 74.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.22
LogP ≤ 5	11.33
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,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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[Si](CC)(CC)O[C@H]1[C@@H](C)CCCC(C)=CC[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,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?

The InChIKey is CAUVKHJFPOWJGU-KLZRPAIPSA-N. The full InChI is InChI=1S/C39H69NO5SSi2/c1-14-47(15-2,16-3)44-35-26-36(41)43-34(30(9)25-33-27-46-32(11)40-33)24-23-28(7)21-20-22-29(8)37(31(10)38(42)39(35,12)13)45-48(17-4,18-5)19-6/h23,25,27,29,31,34-35,37H,14-22,24,26H2,1-13H3/t29-,31+,34-,35-,37-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 720.22 g/mol, XLogP of 11.33, 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,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 is sourced from PubChem (CID 91519371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).