(3S,7R,10R,11S,12R)-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-10,12,16-trimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione

C27H38FNO6S — CID 10174732

About (3S,7R,10R,11S,12R)-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-10,12,16-trimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione

(3S,7R,10R,11S,12R)-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-10,12,16-trimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione (PubChem CID 10174732) has the molecular formula C27H38FNO6S and a molecular weight of 523.67 g/mol. Its IUPAC name is (3S,7R,10R,11S,12R)-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-10,12,16-trimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione.

Molecular Properties

• Compound Name: (3S,7R,10R,11S,12R)-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-10,12,16-trimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione
• PubChem CID: 10174732
• Molecular Formula: C27H38FNO6S
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.24
• IUPAC Name: (3S,7R,10R,11S,12R)-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-10,12,16-trimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione
• SMILES: Cc1nc(/C=C(\F)[C@@H]2CC3OC3(C)CCC[C@@H](C)[C@H](O)[C@@H](C)C(=O)C3(CCC3)[C@H](O)CC(=O)O2)cs1
• InChI: InChI=1S/C27H38FNO6S/c1-15-7-5-8-26(4)22(35-26)12-20(19(28)11-18-14-36-17(3)29-18)34-23(31)13-21(30)27(9-6-10-27)25(33)16(2)24(15)32/h11,14-16,20-22,24,30,32H,5-10,12-13H2,1-4H3/b19-11-/t15-,16-,20+,21-,22?,24+,26?/m1/s1
• InChIKey: OEVGSILAFDOHOO-ZNHVGYMXSA-N
• XLogP: 4.53
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,7R,10R,11S,12R)-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-10,12,16-trimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione (CID 10174732) is (3S,7R,10R,11S,12R)-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-10,12,16-trimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione.

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

The canonical SMILES for (3S,7R,10R,11S,12R)-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-10,12,16-trimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione is Cc1nc(/C=C(\F)[C@@H]2CC3OC3(C)CCC[C@@H](C)[C@H](O)[C@@H](C)C(=O)C3(CCC3)[C@H](O)CC(=O)O2)cs1.

What is the InChIKey of (3S,7R,10R,11S,12R)-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-10,12,16-trimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione?

The InChIKey is OEVGSILAFDOHOO-ZNHVGYMXSA-N. The full InChI is InChI=1S/C27H38FNO6S/c1-15-7-5-8-26(4)22(35-26)12-20(19(28)11-18-14-36-17(3)29-18)34-23(31)13-21(30)27(9-6-10-27)25(33)16(2)24(15)32/h11,14-16,20-22,24,30,32H,5-10,12-13H2,1-4H3/b19-11-/t15-,16-,20+,21-,22?,24+,26?/m1/s1.

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

(3S,7R,10R,11S,12R)-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-10,12,16-trimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione has a molecular weight of 523.67 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7R,10R,11S,12R)-3-[(Z)-1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-10,12,16-trimethylspiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione is sourced from PubChem (CID 10174732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).