[4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-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

C61H77NO17 — CID 123898613

About [4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-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

[4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-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 123898613) has the molecular formula C61H77NO17 and a molecular weight of 1096.28 g/mol. Its IUPAC name is [4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-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: [4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-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: 123898613
• Molecular Formula: C61H77NO17
• Molecular Weight: 1096.28 g/mol
• Exact Mass: 1095.52
• IUPAC Name: [4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-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: CCCOC(C)(C)CCOC(C)(C)CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C61H77NO17/c1-12-31-73-57(7,8)30-32-74-56(5,6)29-28-45(66)77-49(47(39-22-16-13-17-23-39)62-53(68)40-24-18-14-19-25-40)55(70)76-42-34-61(71)52(78-54(69)41-26-20-15-21-27-41)50-59(11,43(65)33-44-60(50,35-72-44)79-38(4)64)51(67)48(75-37(3)63)46(36(42)2)58(61,9)10/h13-27,42-44,47-50,52,65,71H,12,28-35H2,1-11H3,(H,62,68)
• InChIKey: TZERBEPMQYHIKL-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 245.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.28
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-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 [4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-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 123898613) is [4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-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 [4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-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 [4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-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 CCCOC(C)(C)CCOC(C)(C)CCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-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 TZERBEPMQYHIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H77NO17/c1-12-31-73-57(7,8)30-32-74-56(5,6)29-28-45(66)77-49(47(39-22-16-13-17-23-39)62-53(68)40-24-18-14-19-25-40)55(70)76-42-34-61(71)52(78-54(69)41-26-20-15-21-27-41)50-59(11,43(65)33-44-60(50,35-72-44)79-38(4)64)51(67)48(75-37(3)63)46(36(42)2)58(61,9)10/h13-27,42-44,47-50,52,65,71H,12,28-35H2,1-11H3,(H,62,68).

What are the key properties of [4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-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?

[4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-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 1096.28 g/mol, XLogP of 7.46, 21 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4,12-diacetyloxy-15-[3-benzamido-2-[4-methyl-4-(3-methyl-3-propoxybutoxy)pentanoyl]oxy-3-phenylpropanoyl]oxy-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 123898613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).