(5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione

C25H36FNO7S — CID 21456339

About (5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione

(5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione (PubChem CID 21456339) has the molecular formula C25H36FNO7S and a molecular weight of 513.63 g/mol. Its IUPAC name is (5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione.

Molecular Properties

• Compound Name: (5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione
• PubChem CID: 21456339
• Molecular Formula: C25H36FNO7S
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.22
• IUPAC Name: (5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione
• SMILES: C/C(=C\c1csc(C)n1)[C@H]1CC2OC2(F)COC[C@@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C25H36FNO7S/c1-13(7-17-11-35-16(4)27-17)18-8-20-25(26,34-20)12-32-10-14(2)22(30)15(3)23(31)24(5,6)19(28)9-21(29)33-18/h7,11,14-15,18-20,22,28,30H,8-10,12H2,1-6H3/b13-7+/t14-,15-,18-,19+,20?,22-,25?/m1/s1
• InChIKey: OMUZHCGFVWFJKA-DNBADNGVSA-N
• XLogP: 3.23
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione?

The IUPAC name of (5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione (CID 21456339) is (5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione.

What is the SMILES notation for (5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione?

The canonical SMILES for (5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione is C/C(=C\c1csc(C)n1)[C@H]1CC2OC2(F)COC[C@@H](C)[C@@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.

What is the InChIKey of (5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione?

The InChIKey is OMUZHCGFVWFJKA-DNBADNGVSA-N. The full InChI is InChI=1S/C25H36FNO7S/c1-13(7-17-11-35-16(4)27-17)18-8-20-25(26,34-20)12-32-10-14(2)22(30)15(3)23(31)24(5,6)19(28)9-21(29)33-18/h7,11,14-15,18-20,22,28,30H,8-10,12H2,1-6H3/b13-7+/t14-,15-,18-,19+,20?,22-,25?/m1/s1.

What are the key properties of (5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione?

(5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione has a molecular weight of 513.63 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R,10S,14R)-1-fluoro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione is sourced from PubChem (CID 21456339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).