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

C48H53NO15 — CID 23561143

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

[12-acetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-4-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 23561143) has the molecular formula C48H53NO15 and a molecular weight of 883.94 g/mol. Its IUPAC name is [12-acetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-4-ethoxycarbonyloxy-1,9-dihydroxy-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: [12-acetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-4-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 23561143
• Molecular Formula: C48H53NO15
• Molecular Weight: 883.94 g/mol
• Exact Mass: 883.34
• IUPAC Name: [12-acetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-4-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CCOC(=O)OC12COC1CC(O)C1(C)C(=O)C(OC(C)=O)C3=C(C)C(OC(=O)C(O)C(NC(=O)c4ccccc4)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C
• InChI: InChI=1S/C48H53NO15/c1-7-59-44(57)64-47-25-60-33(47)23-32(51)46(6)38(47)40(63-42(55)30-21-15-10-16-22-30)48(58)24-31(26(2)34(45(48,4)5)37(39(46)53)61-27(3)50)62-43(56)36(52)35(28-17-11-8-12-18-28)49-41(54)29-19-13-9-14-20-29/h8-22,31-33,35-38,40,51-52,58H,7,23-25H2,1-6H3,(H,49,54)
• InChIKey: QIRMRTNHRRUKPH-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 230.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.94
LogP ≤ 5	4.35
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 [12-acetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-4-ethoxycarbonyloxy-1,9-dihydroxy-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 [12-acetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-4-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 23561143) is [12-acetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-4-ethoxycarbonyloxy-1,9-dihydroxy-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 [12-acetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-4-ethoxycarbonyloxy-1,9-dihydroxy-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 [12-acetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-4-ethoxycarbonyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CCOC(=O)OC12COC1CC(O)C1(C)C(=O)C(OC(C)=O)C3=C(C)C(OC(=O)C(O)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-hydroxy-3-phenylpropanoyl)oxy-4-ethoxycarbonyloxy-1,9-dihydroxy-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 QIRMRTNHRRUKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53NO15/c1-7-59-44(57)64-47-25-60-33(47)23-32(51)46(6)38(47)40(63-42(55)30-21-15-10-16-22-30)48(58)24-31(26(2)34(45(48,4)5)37(39(46)53)61-27(3)50)62-43(56)36(52)35(28-17-11-8-12-18-28)49-41(54)29-19-13-9-14-20-29/h8-22,31-33,35-38,40,51-52,58H,7,23-25H2,1-6H3,(H,49,54).

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

[12-acetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-4-ethoxycarbonyloxy-1,9-dihydroxy-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 883.94 g/mol, XLogP of 4.35, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [12-acetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-4-ethoxycarbonyloxy-1,9-dihydroxy-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 23561143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).