[(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C43H46FNO11 — CID 59911612

About [(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59911612) has the molecular formula C43H46FNO11 and a molecular weight of 771.84 g/mol. Its IUPAC name is [(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-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: [(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59911612
• Molecular Formula: C43H46FNO11
• Molecular Weight: 771.84 g/mol
• Exact Mass: 771.31
• IUPAC Name: [(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC1=C2C(O)C(=O)[C@]3(C)C(F)CC4OCC4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)C(O)C(NC(=O)c1ccccc1)c1ccccc1)C2(C)C
• InChI: InChI=1S/C43H46FNO11/c1-23-27(55-39(51)33(47)31(24-14-8-5-9-15-24)45-37(49)25-16-10-6-11-17-25)21-43(53)36(56-38(50)26-18-12-7-13-19-26)34-41(4,28(44)20-29-42(34,52)22-54-29)35(48)32(46)30(23)40(43,2)3/h5-19,27-29,31-34,36,46-47,52-53H,20-22H2,1-4H3,(H,45,49)/t27?,28?,29?,31?,32?,33?,34?,36?,41-,42?,43?/m1/s1
• InChIKey: WZFGHVFNCBHCSE-WGERBNOVSA-N
• XLogP: 3.57
• TPSA: 188.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.84
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-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 [(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59911612) is [(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-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 [(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-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 [(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC1=C2C(O)C(=O)[C@]3(C)C(F)CC4OCC4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)C(O)C(NC(=O)c1ccccc1)c1ccccc1)C2(C)C.

What is the InChIKey of [(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-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 WZFGHVFNCBHCSE-WGERBNOVSA-N. The full InChI is InChI=1S/C43H46FNO11/c1-23-27(55-39(51)33(47)31(24-14-8-5-9-15-24)45-37(49)25-16-10-6-11-17-25)21-43(53)36(56-38(50)26-18-12-7-13-19-26)34-41(4,28(44)20-29-42(34,52)22-54-29)35(48)32(46)30(23)40(43,2)3/h5-19,27-29,31-34,36,46-47,52-53H,20-22H2,1-4H3,(H,45,49)/t27?,28?,29?,31?,32?,33?,34?,36?,41-,42?,43?/m1/s1.

What are the key properties of [(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-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 771.84 g/mol, XLogP of 3.57, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R)-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-9-fluoro-1,4,12-trihydroxy-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 59911612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).