[(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C31H37FO9 — CID 59050648

About [(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59050648) has the molecular formula C31H37FO9 and a molecular weight of 572.63 g/mol. Its IUPAC name is [(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59050648
• Molecular Formula: C31H37FO9
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.24
• IUPAC Name: [(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)C(F)C[C@H]3OC[C@@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2C[C@H](O)C(C)=C1C2(C)C
• InChI: InChI=1S/C31H37FO9/c1-15-20(35)12-19-24(40-28(37)18-10-8-7-9-11-18)26-30(6,21(32)13-22-31(26,14-38-22)41-17(3)34)27(36)25(39-16(2)33)23(15)29(19,4)5/h7-11,19-22,24-26,35H,12-14H2,1-6H3/t19?,20-,21?,22+,24?,25+,26?,30+,31-/m0/s1
• InChIKey: OORUKAVRFTXXKO-IPMBIGJHSA-N
• XLogP: 3.51
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59050648) is [(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@]2(C)C(F)C[C@H]3OC[C@@]3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2C[C@H](O)C(C)=C1C2(C)C.

What is the InChIKey of [(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is OORUKAVRFTXXKO-IPMBIGJHSA-N. The full InChI is InChI=1S/C31H37FO9/c1-15-20(35)12-19-24(40-28(37)18-10-8-7-9-11-18)26-30(6,21(32)13-22-31(26,14-38-22)41-17(3)34)27(36)25(39-16(2)33)23(15)29(19,4)5/h7-11,19-22,24-26,35H,12-14H2,1-6H3/t19?,20-,21?,22+,24?,25+,26?,30+,31-/m0/s1.

What are the key properties of [(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 572.63 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,7R,10R,12R,15S)-4,12-diacetyloxy-9-fluoro-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59050648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).