[11-acetyloxy-8-hydroxy-6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,16-dimethoxy-1,5-dimethyl-2-oxo-8-propan-2-yl-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-9-yl] benzoate

C45H59NO14 — CID 123869732

About [11-acetyloxy-8-hydroxy-6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,16-dimethoxy-1,5-dimethyl-2-oxo-8-propan-2-yl-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-9-yl] benzoate

[11-acetyloxy-8-hydroxy-6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,16-dimethoxy-1,5-dimethyl-2-oxo-8-propan-2-yl-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-9-yl] benzoate (PubChem CID 123869732) has the molecular formula C45H59NO14 and a molecular weight of 837.96 g/mol. Its IUPAC name is [11-acetyloxy-8-hydroxy-6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,16-dimethoxy-1,5-dimethyl-2-oxo-8-propan-2-yl-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-9-yl] benzoate.

Molecular Properties

• Compound Name: [11-acetyloxy-8-hydroxy-6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,16-dimethoxy-1,5-dimethyl-2-oxo-8-propan-2-yl-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-9-yl] benzoate
• PubChem CID: 123869732
• Molecular Formula: C45H59NO14
• Molecular Weight: 837.96 g/mol
• Exact Mass: 837.39
• IUPAC Name: [11-acetyloxy-8-hydroxy-6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,16-dimethoxy-1,5-dimethyl-2-oxo-8-propan-2-yl-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-9-yl] benzoate
• SMILES: COC1C=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c2ccccc2)CC(O)(C(C)C)C(OC(=O)c2ccccc2)C2C3(OC(C)=O)COC3CC(OC)C2(C)C1=O
• InChI: InChI=1S/C45H59NO14/c1-25(2)44(53)23-31(57-40(51)35(48)34(28-17-13-11-14-18-28)46-41(52)60-42(5,6)7)26(3)21-30(54-9)37(49)43(8)32(55-10)22-33-45(24-56-33,59-27(4)47)36(43)38(44)58-39(50)29-19-15-12-16-20-29/h11-21,25,30-36,38,48,53H,22-24H2,1-10H3,(H,46,52)
• InChIKey: PLSUEYSHGVYDRR-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 202.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.96
LogP ≤ 5	4.81
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'}

Frequently Asked Questions

What is the IUPAC name of [11-acetyloxy-8-hydroxy-6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,16-dimethoxy-1,5-dimethyl-2-oxo-8-propan-2-yl-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-9-yl] benzoate?

The IUPAC name of [11-acetyloxy-8-hydroxy-6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,16-dimethoxy-1,5-dimethyl-2-oxo-8-propan-2-yl-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-9-yl] benzoate (CID 123869732) is [11-acetyloxy-8-hydroxy-6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,16-dimethoxy-1,5-dimethyl-2-oxo-8-propan-2-yl-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-9-yl] benzoate.

What is the SMILES notation for [11-acetyloxy-8-hydroxy-6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,16-dimethoxy-1,5-dimethyl-2-oxo-8-propan-2-yl-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-9-yl] benzoate?

The canonical SMILES for [11-acetyloxy-8-hydroxy-6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,16-dimethoxy-1,5-dimethyl-2-oxo-8-propan-2-yl-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-9-yl] benzoate is COC1C=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c2ccccc2)CC(O)(C(C)C)C(OC(=O)c2ccccc2)C2C3(OC(C)=O)COC3CC(OC)C2(C)C1=O.

What is the InChIKey of [11-acetyloxy-8-hydroxy-6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,16-dimethoxy-1,5-dimethyl-2-oxo-8-propan-2-yl-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-9-yl] benzoate?

The InChIKey is PLSUEYSHGVYDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59NO14/c1-25(2)44(53)23-31(57-40(51)35(48)34(28-17-13-11-14-18-28)46-41(52)60-42(5,6)7)26(3)21-30(54-9)37(49)43(8)32(55-10)22-33-45(24-56-33,59-27(4)47)36(43)38(44)58-39(50)29-19-15-12-16-20-29/h11-21,25,30-36,38,48,53H,22-24H2,1-10H3,(H,46,52).

What are the key properties of [11-acetyloxy-8-hydroxy-6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,16-dimethoxy-1,5-dimethyl-2-oxo-8-propan-2-yl-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-9-yl] benzoate?

[11-acetyloxy-8-hydroxy-6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,16-dimethoxy-1,5-dimethyl-2-oxo-8-propan-2-yl-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-9-yl] benzoate has a molecular weight of 837.96 g/mol, XLogP of 4.81, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [11-acetyloxy-8-hydroxy-6-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-3,16-dimethoxy-1,5-dimethyl-2-oxo-8-propan-2-yl-13-oxatricyclo[8.6.0.011,14]hexadec-4-en-9-yl] benzoate is sourced from PubChem (CID 123869732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).