3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C28H38FNO6S — CID 73046524

About 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 73046524) has the molecular formula C28H38FNO6S and a molecular weight of 535.68 g/mol. Its IUPAC name is 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 73046524
• Molecular Formula: C28H38FNO6S
• Molecular Weight: 535.68 g/mol
• Exact Mass: 535.24
• IUPAC Name: 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C#CCC1C(=O)C(C)(C)C(O)CC(=O)OC(C(F)=Cc2csc(C)n2)CC2OC2(C)CCCC(C)C1O
• InChI: InChI=1S/C28H38FNO6S/c1-7-9-19-25(33)16(2)10-8-11-28(6)23(36-28)13-21(20(29)12-18-15-37-17(3)30-18)35-24(32)14-22(31)27(4,5)26(19)34/h1,12,15-16,19,21-23,25,31,33H,8-11,13-14H2,2-6H3
• InChIKey: JYILWAJNINAGNM-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.68
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 73046524) is 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C#CCC1C(=O)C(C)(C)C(O)CC(=O)OC(C(F)=Cc2csc(C)n2)CC2OC2(C)CCCC(C)C1O.

What is the InChIKey of 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is JYILWAJNINAGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO6S/c1-7-9-19-25(33)16(2)10-8-11-28(6)23(36-28)13-21(20(29)12-18-15-37-17(3)30-18)35-24(32)14-22(31)27(4,5)26(19)34/h1,12,15-16,19,21-23,25,31,33H,8-11,13-14H2,2-6H3.

What are the key properties of 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 535.68 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 73046524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).