[(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4-acetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C32H39FO8 — CID 101093328

About [(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4-acetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4-acetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 101093328) has the molecular formula C32H39FO8 and a molecular weight of 570.65 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4-acetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4-acetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 101093328
• Molecular Formula: C32H39FO8
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.26
• IUPAC Name: [(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4-acetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: C=CC[C@H]1C(=O)[C@]2(C)[C@H](F)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C
• InChI: InChI=1S/C32H39FO8/c1-7-11-20-24-17(2)21(35)15-32(38,29(24,4)5)27(40-28(37)19-12-9-8-10-13-19)25-30(6,26(20)36)22(33)14-23-31(25,16-39-23)41-18(3)34/h7-10,12-13,20-23,25,27,35,38H,1,11,14-16H2,2-6H3/t20-,21+,22-,23-,25+,27+,30-,31+,32-/m1/s1
• InChIKey: VHYQIJMBZKXLQR-XGKCETIESA-N
• XLogP: 3.89
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4-acetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4-acetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 101093328) is [(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4-acetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4-acetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

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

What is the InChIKey of [(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4-acetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is VHYQIJMBZKXLQR-XGKCETIESA-N. The full InChI is InChI=1S/C32H39FO8/c1-7-11-20-24-17(2)21(35)15-32(38,29(24,4)5)27(40-28(37)19-12-9-8-10-13-19)25-30(6,26(20)36)22(33)14-23-31(25,16-39-23)41-18(3)34/h7-10,12-13,20-23,25,27,35,38H,1,11,14-16H2,2-6H3/t20-,21+,22-,23-,25+,27+,30-,31+,32-/m1/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4-acetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4-acetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 570.65 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9R,10R,12R,15S)-4-acetyloxy-9-fluoro-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-12-prop-2-enyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 101093328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).