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

C27H40FNO7S — CID 87852510

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

(1S,3S,10R,11S,12S,16R)-10-ethyl-3-[1-fluoro-2-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 87852510) has the molecular formula C27H40FNO7S and a molecular weight of 541.68 g/mol. Its IUPAC name is (1S,3S,10R,11S,12S,16R)-10-ethyl-3-[1-fluoro-2-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3S,10R,11S,12S,16R)-10-ethyl-3-[1-fluoro-2-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 87852510
• Molecular Formula: C27H40FNO7S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.25
• IUPAC Name: (1S,3S,10R,11S,12S,16R)-10-ethyl-3-[1-fluoro-2-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CC[C@H]1C(=O)C(C)(C)C(O)CC(=O)O[C@H](C(F)=Cc2csc(CO)n2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
• InChI: InChI=1S/C27H40FNO7S/c1-6-17-24(33)15(2)8-7-9-27(5)21(36-27)11-19(18(28)10-16-14-37-22(13-30)29-16)35-23(32)12-20(31)26(3,4)25(17)34/h10,14-15,17,19-21,24,30-31,33H,6-9,11-13H2,1-5H3/t15-,17+,19-,20?,21-,24-,27+/m0/s1
• InChIKey: DWUYUBIBFQCDQG-WUELVIJUSA-N
• XLogP: 3.96
• TPSA: 129.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
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 (1S,3S,10R,11S,12S,16R)-10-ethyl-3-[1-fluoro-2-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,3S,10R,11S,12S,16R)-10-ethyl-3-[1-fluoro-2-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 87852510) is (1S,3S,10R,11S,12S,16R)-10-ethyl-3-[1-fluoro-2-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

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

The canonical SMILES for (1S,3S,10R,11S,12S,16R)-10-ethyl-3-[1-fluoro-2-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CC[C@H]1C(=O)C(C)(C)C(O)CC(=O)O[C@H](C(F)=Cc2csc(CO)n2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O.

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

The InChIKey is DWUYUBIBFQCDQG-WUELVIJUSA-N. The full InChI is InChI=1S/C27H40FNO7S/c1-6-17-24(33)15(2)8-7-9-27(5)21(36-27)11-19(18(28)10-16-14-37-22(13-30)29-16)35-23(32)12-20(31)26(3,4)25(17)34/h10,14-15,17,19-21,24,30-31,33H,6-9,11-13H2,1-5H3/t15-,17+,19-,20?,21-,24-,27+/m0/s1.

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

(1S,3S,10R,11S,12S,16R)-10-ethyl-3-[1-fluoro-2-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 541.68 g/mol, XLogP of 3.96, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,10R,11S,12S,16R)-10-ethyl-3-[1-fluoro-2-[2-(hydroxymethyl)-1,3-thiazol-4-yl]ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 87852510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).