[(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

C31H37FO10 — CID 91236624

About [(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate

[(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (PubChem CID 91236624) has the molecular formula C31H37FO10 and a molecular weight of 588.63 g/mol. Its IUPAC name is [(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
• PubChem CID: 91236624
• Molecular Formula: C31H37FO10
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.24
• IUPAC Name: [(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate
• SMILES: CC(=O)OC1=C2C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c3ccccc3)C3[C@]4(OC(C)=O)COC4C[C@H](F)[C@@]3(C)C1=O)C2(C)C
• InChI: InChI=1S/C31H37FO10/c1-15-19(35)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(32)12-21-30(24,14-39-21)42-17(3)34)25(36)23(40-16(2)33)22(15)28(31,4)5/h7-11,15,19-21,24,26,35,38H,12-14H2,1-6H3/t15?,19-,20-,21?,24?,26?,29+,30-,31+/m0/s1
• InChIKey: YEMQMXUETPFBDW-OBLYOGPISA-N
• XLogP: 2.83
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate (CID 91236624) is [(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is CC(=O)OC1=C2C(C)[C@@H](O)C[C@@](O)(C(OC(=O)c3ccccc3)C3[C@]4(OC(C)=O)COC4C[C@H](F)[C@@]3(C)C1=O)C2(C)C.

What is the InChIKey of [(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

The InChIKey is YEMQMXUETPFBDW-OBLYOGPISA-N. The full InChI is InChI=1S/C31H37FO10/c1-15-19(35)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(32)12-21-30(24,14-39-21)42-17(3)34)25(36)23(40-16(2)33)22(15)28(31,4)5/h7-11,15,19-21,24,26,35,38H,12-14H2,1-6H3/t15?,19-,20-,21?,24?,26?,29+,30-,31+/m0/s1.

What are the key properties of [(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate?

[(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate has a molecular weight of 588.63 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,9S,10R,15S)-4,12-diacetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-12-en-2-yl] benzoate is sourced from PubChem (CID 91236624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).