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

C51H59NO12 — CID 23561138

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

[12-acetyloxy-15-(3-benzamido-2-methyl-3-phenylpropanoyl)oxy-4-butanoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 23561138) has the molecular formula C51H59NO12 and a molecular weight of 878.03 g/mol. Its IUPAC name is [12-acetyloxy-15-(3-benzamido-2-methyl-3-phenylpropanoyl)oxy-4-butanoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [12-acetyloxy-15-(3-benzamido-2-methyl-3-phenylpropanoyl)oxy-4-butanoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 23561138
• Molecular Formula: C51H59NO12
• Molecular Weight: 878.03 g/mol
• Exact Mass: 877.40
• IUPAC Name: [12-acetyloxy-15-(3-benzamido-2-methyl-3-phenylpropanoyl)oxy-4-butanoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CCCC(=O)OC12COC1CC(C)C1(C)C(=O)C(OC(C)=O)C3=C(C)C(OC(=O)C(C)C(NC(=O)c4ccccc4)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C
• InChI: InChI=1S/C51H59NO12/c1-9-19-38(54)64-50-28-60-37(50)26-29(2)49(8)42(50)44(63-47(58)35-24-17-12-18-25-35)51(59)27-36(30(3)39(48(51,6)7)41(43(49)55)61-32(5)53)62-46(57)31(4)40(33-20-13-10-14-21-33)52-45(56)34-22-15-11-16-23-34/h10-18,20-25,29,31,36-37,40-42,44,59H,9,19,26-28H2,1-8H3,(H,52,56)
• InChIKey: KCUMNICIPHZIGI-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 180.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.03
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 [12-acetyloxy-15-(3-benzamido-2-methyl-3-phenylpropanoyl)oxy-4-butanoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [12-acetyloxy-15-(3-benzamido-2-methyl-3-phenylpropanoyl)oxy-4-butanoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 23561138) is [12-acetyloxy-15-(3-benzamido-2-methyl-3-phenylpropanoyl)oxy-4-butanoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [12-acetyloxy-15-(3-benzamido-2-methyl-3-phenylpropanoyl)oxy-4-butanoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [12-acetyloxy-15-(3-benzamido-2-methyl-3-phenylpropanoyl)oxy-4-butanoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCCC(=O)OC12COC1CC(C)C1(C)C(=O)C(OC(C)=O)C3=C(C)C(OC(=O)C(C)C(NC(=O)c4ccccc4)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C.

What is the InChIKey of [12-acetyloxy-15-(3-benzamido-2-methyl-3-phenylpropanoyl)oxy-4-butanoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is KCUMNICIPHZIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59NO12/c1-9-19-38(54)64-50-28-60-37(50)26-29(2)49(8)42(50)44(63-47(58)35-24-17-12-18-25-35)51(59)27-36(30(3)39(48(51,6)7)41(43(49)55)61-32(5)53)62-46(57)31(4)40(33-20-13-10-14-21-33)52-45(56)34-22-15-11-16-23-34/h10-18,20-25,29,31,36-37,40-42,44,59H,9,19,26-28H2,1-8H3,(H,52,56).

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

[12-acetyloxy-15-(3-benzamido-2-methyl-3-phenylpropanoyl)oxy-4-butanoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 878.03 g/mol, XLogP of 7.07, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [12-acetyloxy-15-(3-benzamido-2-methyl-3-phenylpropanoyl)oxy-4-butanoyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 23561138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).