(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

C38H68N4O6SSi2 — CID 140570738

About (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

(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 (PubChem CID 140570738) has the molecular formula C38H68N4O6SSi2 and a molecular weight of 765.22 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 140570738
• Molecular Formula: C38H68N4O6SSi2
• Molecular Weight: 765.22 g/mol
• Exact Mass: 764.44
• IUPAC Name: (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
• SMILES: CC[Si](CC)(CC)O[C@H]1CC(=O)OC(/C(C)=C/c2csc(C)n2)C[C@H](N=[N+]=[N-])[C@H](O)CCCC(C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)C(=O)C1(C)C
• InChI: InChI=1S/C38H68N4O6SSi2/c1-13-50(14-2,15-3)47-34-24-35(44)46-33(27(8)22-30-25-49-29(10)40-30)23-31(41-42-39)32(43)21-19-20-26(7)36(28(9)37(45)38(34,11)12)48-51(16-4,17-5)18-6/h22,25-26,28,31-34,36,43H,13-21,23-24H2,1-12H3/b27-22+/t26?,28-,31+,32-,33?,34+,36+/m1/s1
• InChIKey: YOJAKGQUVAEQFL-LVSMLPIVSA-N
• XLogP: 10.42
• TPSA: 143.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.22
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC[Si](CC)(CC)O[C@H]1CC(=O)OC(/C(C)=C/c2csc(C)n2)C[C@H](N=[N+]=[N-])[C@H](O)CCCC(C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)C(=O)C1(C)C.

What is the InChIKey of (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?

The InChIKey is YOJAKGQUVAEQFL-LVSMLPIVSA-N. The full InChI is InChI=1S/C38H68N4O6SSi2/c1-13-50(14-2,15-3)47-34-24-35(44)46-33(27(8)22-30-25-49-29(10)40-30)23-31(41-42-39)32(43)21-19-20-26(7)36(28(9)37(45)38(34,11)12)48-51(16-4,17-5)18-6/h22,25-26,28,31-34,36,43H,13-21,23-24H2,1-12H3/b27-22+/t26?,28-,31+,32-,33?,34+,36+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 765.22 g/mol, XLogP of 10.42, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 140570738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).