[4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate

C46H47NO14 — CID 126576356

About [4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate

[4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate (PubChem CID 126576356) has the molecular formula C46H47NO14 and a molecular weight of 837.88 g/mol. Its IUPAC name is [4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
• PubChem CID: 126576356
• Molecular Formula: C46H47NO14
• Molecular Weight: 837.88 g/mol
• Exact Mass: 837.30
• IUPAC Name: [4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
• SMILES: CC(=O)OC1C(=O)C23OC2CC2OCC2(OC(C)=O)C3C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C
• InChI: InChI=1S/C46H47NO14/c1-24-30(58-42(54)35(50)34(27-15-9-6-10-16-27)47-40(52)28-17-11-7-12-18-28)22-45(55)39(59-41(53)29-19-13-8-14-20-29)37-44(60-26(3)49)23-56-31(44)21-32-46(37,61-32)38(51)36(57-25(2)48)33(24)43(45,4)5/h6-20,30-32,34-37,39,50,55H,21-23H2,1-5H3,(H,47,52)
• InChIKey: LQAUXOOQUHDOTJ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 213.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.88
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The IUPAC name of [4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate (CID 126576356) is [4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate.

What is the SMILES notation for [4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The canonical SMILES for [4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate is CC(=O)OC1C(=O)C23OC2CC2OCC2(OC(C)=O)C3C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.

What is the InChIKey of [4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

The InChIKey is LQAUXOOQUHDOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47NO14/c1-24-30(58-42(54)35(50)34(27-15-9-6-10-16-27)47-40(52)28-17-11-7-12-18-28)22-45(55)39(59-41(53)29-19-13-8-14-20-29)37-44(60-26(3)49)23-56-31(44)21-32-46(37,61-32)38(51)36(57-25(2)48)33(24)43(45,4)5/h6-20,30-32,34-37,39,50,55H,21-23H2,1-5H3,(H,47,52).

What are the key properties of [4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate?

[4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate has a molecular weight of 837.88 g/mol, XLogP of 3.51, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4,13-diacetyloxy-16-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-1-hydroxy-15,18,18-trimethyl-12-oxo-6,10-dioxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate is sourced from PubChem (CID 126576356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).