[4,12-diacetyloxy-15-[3-benzamido-2-(4-hydroxy-2-methyl-3-oxobutan-2-yl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate

C53H61NO15 — CID 123517655

About [4,12-diacetyloxy-15-[3-benzamido-2-(4-hydroxy-2-methyl-3-oxobutan-2-yl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate

[4,12-diacetyloxy-15-[3-benzamido-2-(4-hydroxy-2-methyl-3-oxobutan-2-yl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate (PubChem CID 123517655) has the molecular formula C53H61NO15 and a molecular weight of 952.06 g/mol. Its IUPAC name is [4,12-diacetyloxy-15-[3-benzamido-2-(4-hydroxy-2-methyl-3-oxobutan-2-yl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate.

Molecular Properties

• Compound Name: [4,12-diacetyloxy-15-[3-benzamido-2-(4-hydroxy-2-methyl-3-oxobutan-2-yl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate
• PubChem CID: 123517655
• Molecular Formula: C53H61NO15
• Molecular Weight: 952.06 g/mol
• Exact Mass: 951.40
• IUPAC Name: [4,12-diacetyloxy-15-[3-benzamido-2-(4-hydroxy-2-methyl-3-oxobutan-2-yl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate
• SMILES: CC(=O)OC1C(=O)C2(C)C(O)CC3CCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(OC(C)(C)C(=O)CO)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C53H61NO15/c1-29-36(66-48(63)42(69-50(6,7)38(59)28-55)40(32-18-12-9-13-19-32)54-46(61)33-20-14-10-15-21-33)27-53(64)45(67-47(62)34-22-16-11-17-23-34)43-51(8,37(58)26-35-24-25-52(35,43)68-31(3)57)44(60)41(65-30(2)56)39(29)49(53,4)5/h9-23,35-37,40-43,45,55,58,64H,24-28H2,1-8H3,(H,54,61)
• InChIKey: RKJQFJFIUXTKNA-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 238.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.06
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 [4,12-diacetyloxy-15-[3-benzamido-2-(4-hydroxy-2-methyl-3-oxobutan-2-yl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

The IUPAC name of [4,12-diacetyloxy-15-[3-benzamido-2-(4-hydroxy-2-methyl-3-oxobutan-2-yl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate (CID 123517655) is [4,12-diacetyloxy-15-[3-benzamido-2-(4-hydroxy-2-methyl-3-oxobutan-2-yl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate.

What is the SMILES notation for [4,12-diacetyloxy-15-[3-benzamido-2-(4-hydroxy-2-methyl-3-oxobutan-2-yl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

The canonical SMILES for [4,12-diacetyloxy-15-[3-benzamido-2-(4-hydroxy-2-methyl-3-oxobutan-2-yl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate is CC(=O)OC1C(=O)C2(C)C(O)CC3CCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(OC(C)(C)C(=O)CO)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of [4,12-diacetyloxy-15-[3-benzamido-2-(4-hydroxy-2-methyl-3-oxobutan-2-yl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

The InChIKey is RKJQFJFIUXTKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61NO15/c1-29-36(66-48(63)42(69-50(6,7)38(59)28-55)40(32-18-12-9-13-19-32)54-46(61)33-20-14-10-15-21-33)27-53(64)45(67-47(62)34-22-16-11-17-23-34)43-51(8,37(58)26-35-24-25-52(35,43)68-31(3)57)44(60)41(65-30(2)56)39(29)49(53,4)5/h9-23,35-37,40-43,45,55,58,64H,24-28H2,1-8H3,(H,54,61).

What are the key properties of [4,12-diacetyloxy-15-[3-benzamido-2-(4-hydroxy-2-methyl-3-oxobutan-2-yl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate?

[4,12-diacetyloxy-15-[3-benzamido-2-(4-hydroxy-2-methyl-3-oxobutan-2-yl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate has a molecular weight of 952.06 g/mol, XLogP of 5.11, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4,12-diacetyloxy-15-[3-benzamido-2-(4-hydroxy-2-methyl-3-oxobutan-2-yl)oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-2-tetracyclo[11.3.1.03,10.04,7]heptadec-13-enyl] benzoate is sourced from PubChem (CID 123517655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).