[4,12-diacetyloxy-15-[3-benzamido-2-hydroxy-3-(2-methylphenyl)propanoyl]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

C48H53NO14 — CID 4562207

About [4,12-diacetyloxy-15-[3-benzamido-2-hydroxy-3-(2-methylphenyl)propanoyl]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-hydroxy-3-(2-methylphenyl)propanoyl]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 4562207) has the molecular formula C48H53NO14 and a molecular weight of 867.95 g/mol. Its IUPAC name is [4,12-diacetyloxy-15-[3-benzamido-2-hydroxy-3-(2-methylphenyl)propanoyl]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-hydroxy-3-(2-methylphenyl)propanoyl]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: 4562207
• Molecular Formula: C48H53NO14
• Molecular Weight: 867.95 g/mol
• Exact Mass: 867.35
• IUPAC Name: [4,12-diacetyloxy-15-[3-benzamido-2-hydroxy-3-(2-methylphenyl)propanoyl]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: CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3C)C(C)=C1C2(C)C
• InChI: InChI=1S/C48H53NO14/c1-25-16-14-15-21-31(25)36(49-42(55)29-17-10-8-11-18-29)37(53)44(57)61-32-23-48(58)41(62-43(56)30-19-12-9-13-20-30)39-46(7,33(52)22-34-47(39,24-59-34)63-28(4)51)40(54)38(60-27(3)50)35(26(32)2)45(48,5)6/h8-21,32-34,36-39,41,52-53,58H,22-24H2,1-7H3,(H,49,55)
• InChIKey: GPXXCBCOKZSKIT-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 221.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.95
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of [4,12-diacetyloxy-15-[3-benzamido-2-hydroxy-3-(2-methylphenyl)propanoyl]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-hydroxy-3-(2-methylphenyl)propanoyl]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 4562207) is [4,12-diacetyloxy-15-[3-benzamido-2-hydroxy-3-(2-methylphenyl)propanoyl]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-hydroxy-3-(2-methylphenyl)propanoyl]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-hydroxy-3-(2-methylphenyl)propanoyl]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 CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3C)C(C)=C1C2(C)C.

What is the InChIKey of [4,12-diacetyloxy-15-[3-benzamido-2-hydroxy-3-(2-methylphenyl)propanoyl]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 GPXXCBCOKZSKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53NO14/c1-25-16-14-15-21-31(25)36(49-42(55)29-17-10-8-11-18-29)37(53)44(57)61-32-23-48(58)41(62-43(56)30-19-12-9-13-20-30)39-46(7,33(52)22-34-47(39,24-59-34)63-28(4)51)40(54)38(60-27(3)50)35(26(32)2)45(48,5)6/h8-21,32-34,36-39,41,52-53,58H,22-24H2,1-7H3,(H,49,55).

What are the key properties of [4,12-diacetyloxy-15-[3-benzamido-2-hydroxy-3-(2-methylphenyl)propanoyl]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-hydroxy-3-(2-methylphenyl)propanoyl]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 867.95 g/mol, XLogP of 4.04, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4,12-diacetyloxy-15-[3-benzamido-2-hydroxy-3-(2-methylphenyl)propanoyl]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 4562207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).