[4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate

C51H70N2O14 — CID 123369737

About [4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate

[4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate (PubChem CID 123369737) has the molecular formula C51H70N2O14 and a molecular weight of 935.12 g/mol. Its IUPAC name is [4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate
• PubChem CID: 123369737
• Molecular Formula: C51H70N2O14
• Molecular Weight: 935.12 g/mol
• Exact Mass: 934.48
• IUPAC Name: [4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate
• SMILES: COC1CCOCC(C)(OC(C)=O)C2C(OC(=O)c3ccccc3)C3(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C(C(CCN4CCOCC4)C(=O)C12C)C3(C)C
• InChI: InChI=1S/C51H70N2O14/c1-31-36(64-45(58)40(55)39(33-17-13-11-14-18-33)52-46(59)67-47(3,4)5)29-51(60)43(65-44(57)34-19-15-12-16-20-34)41-49(8,66-32(2)54)30-63-26-22-37(61-10)50(41,9)42(56)35(38(31)48(51,6)7)21-23-53-24-27-62-28-25-53/h11-20,35-37,39-41,43,55,60H,21-30H2,1-10H3,(H,52,59)
• InChIKey: DIWQWCZNOHUKDI-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 205.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.12
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
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 [4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate (CID 123369737) is [4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate is COC1CCOCC(C)(OC(C)=O)C2C(OC(=O)c3ccccc3)C3(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C(C(CCN4CCOCC4)C(=O)C12C)C3(C)C.

What is the InChIKey of [4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate?

The InChIKey is DIWQWCZNOHUKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H70N2O14/c1-31-36(64-45(58)40(55)39(33-17-13-11-14-18-33)52-46(59)67-47(3,4)5)29-51(60)43(65-44(57)34-19-15-12-16-20-34)41-49(8,66-32(2)54)30-63-26-22-37(61-10)50(41,9)42(56)35(38(31)48(51,6)7)21-23-53-24-27-62-28-25-53/h11-20,35-37,39-41,43,55,60H,21-30H2,1-10H3,(H,52,59).

What are the key properties of [4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate?

[4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate has a molecular weight of 935.12 g/mol, XLogP of 5.53, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9-methoxy-4,10,14,17,17-pentamethyl-12-(2-morpholin-4-ylethyl)-11-oxo-6-oxatricyclo[11.3.1.03,10]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 123369737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).