(7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C38H67NO6SSi2 — CID 59014875

About (7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 59014875) has the molecular formula C38H67NO6SSi2 and a molecular weight of 722.19 g/mol. Its IUPAC name is (7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 59014875
• Molecular Formula: C38H67NO6SSi2
• Molecular Weight: 722.19 g/mol
• Exact Mass: 721.42
• IUPAC Name: (7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CC[Si](CC)(CC)O[C@@H]1[C@@H](C)CCC[C@H]2OC2CC(/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/C38H67NO6SSi2/c1-13-47(14-2,15-3)44-34-24-35(40)43-32(27(8)22-30-25-46-29(10)39-30)23-33-31(42-33)21-19-20-26(7)36(28(9)37(41)38(34,11)12)45-48(16-4,17-5)18-6/h22,25-26,28,31-34,36H,13-21,23-24H2,1-12H3/b27-22+/t26-,28+,31+,32?,33?,34-,36+/m0/s1
• InChIKey: CUJMXWBANZPDJV-BNTIFPELSA-N
• XLogP: 10.15
• TPSA: 87.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.19
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 59014875) is (7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC[Si](CC)(CC)O[C@@H]1[C@@H](C)CCC[C@H]2OC2CC(/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 (7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is CUJMXWBANZPDJV-BNTIFPELSA-N. The full InChI is InChI=1S/C38H67NO6SSi2/c1-13-47(14-2,15-3)44-34-24-35(40)43-32(27(8)22-30-25-46-29(10)39-30)23-33-31(42-33)21-19-20-26(7)36(28(9)37(41)38(34,11)12)45-48(16-4,17-5)18-6/h22,25-26,28,31-34,36H,13-21,23-24H2,1-12H3/b27-22+/t26-,28+,31+,32?,33?,34-,36+/m0/s1.

What are the key properties of (7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

(7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 722.19 g/mol, XLogP of 10.15, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10R,11R,12S,16R)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-bis(triethylsilyloxy)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 59014875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).