(3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione

C26H38FNO8 — CID 10301187

About (3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione

(3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 10301187) has the molecular formula C26H38FNO8 and a molecular weight of 511.59 g/mol. Its IUPAC name is (3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 10301187
• Molecular Formula: C26H38FNO8
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.26
• IUPAC Name: (3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(F)=C/c2coc(C)n2)CC2O[C@]2(C)CCO[C@H](C)[C@H]1O
• InChI: InChI=1S/C26H38FNO8/c1-7-17-23(31)14(2)33-9-8-26(6)21(36-26)11-19(18(27)10-16-13-34-15(3)28-16)35-22(30)12-20(29)25(4,5)24(17)32/h10,13-14,17,19-21,23,29,31H,7-9,11-12H2,1-6H3/b18-10-/t14-,17-,19+,20+,21?,23-,26-/m1/s1
• InChIKey: PHFPAKITYOOPSP-DAIOUZBPSA-N
• XLogP: 3.30
• TPSA: 131.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	3.30
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 (3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 10301187) is (3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione is CC[C@H]1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](/C(F)=C/c2coc(C)n2)CC2O[C@]2(C)CCO[C@H](C)[C@H]1O.

What is the InChIKey of (3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is PHFPAKITYOOPSP-DAIOUZBPSA-N. The full InChI is InChI=1S/C26H38FNO8/c1-7-17-23(31)14(2)33-9-8-26(6)21(36-26)11-19(18(27)10-16-13-34-15(3)28-16)35-22(30)12-20(29)25(4,5)24(17)32/h10,13-14,17,19-21,23,29,31H,7-9,11-12H2,1-6H3/b18-10-/t14-,17-,19+,20+,21?,23-,26-/m1/s1.

What are the key properties of (3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione?

(3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 511.59 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S,10R,11S,12R,16R)-10-ethyl-3-[(Z)-1-fluoro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,13,17-trioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 10301187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).