[2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate

C50H59NO13 — CID 91588920

About [2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate

[2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate (PubChem CID 91588920) has the molecular formula C50H59NO13 and a molecular weight of 882.02 g/mol. Its IUPAC name is [2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate.

Molecular Properties

• Compound Name: [2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate
• PubChem CID: 91588920
• Molecular Formula: C50H59NO13
• Molecular Weight: 882.02 g/mol
• Exact Mass: 881.40
• IUPAC Name: [2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate
• SMILES: COC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(C)COC4CC(OC(=O)c4ccccc4)C3(C)C(=O)C(=O)C(C1C)C2(C)C)C(NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C50H59NO13/c1-28-32(61-44(56)38(59-9)36(29-19-13-10-14-20-29)51-45(57)64-46(2,3)4)26-50(58)41(63-43(55)31-23-17-12-18-24-31)39-48(7)27-60-33(48)25-34(62-42(54)30-21-15-11-16-22-30)49(39,8)40(53)37(52)35(28)47(50,5)6/h10-24,28,32-36,38-39,41,58H,25-27H2,1-9H3,(H,51,57)
• InChIKey: HXNSRRGMYDQSOS-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 190.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.02
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate?

The IUPAC name of [2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate (CID 91588920) is [2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate.

What is the SMILES notation for [2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate?

The canonical SMILES for [2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate is COC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(C)COC4CC(OC(=O)c4ccccc4)C3(C)C(=O)C(=O)C(C1C)C2(C)C)C(NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of [2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate?

The InChIKey is HXNSRRGMYDQSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59NO13/c1-28-32(61-44(56)38(59-9)36(29-19-13-10-14-20-29)51-45(57)64-46(2,3)4)26-50(58)41(63-43(55)31-23-17-12-18-24-31)39-48(7)27-60-33(48)25-34(62-42(54)30-21-15-11-16-22-30)49(39,8)40(53)37(52)35(28)47(50,5)6/h10-24,28,32-36,38-39,41,58H,25-27H2,1-9H3,(H,51,57).

What are the key properties of [2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate?

[2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate has a molecular weight of 882.02 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-benzoyloxy-1-hydroxy-15-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-4,10,14,17,17-pentamethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecan-9-yl] benzoate is sourced from PubChem (CID 91588920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).