methyl 11-acetyloxy-12-ethyl-4-(14-ethyl-12-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaen-10-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

C46H54N4O9 — CID 78128452

About methyl 11-acetyloxy-12-ethyl-4-(14-ethyl-12-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaen-10-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

methyl 11-acetyloxy-12-ethyl-4-(14-ethyl-12-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaen-10-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (PubChem CID 78128452) has the molecular formula C46H54N4O9 and a molecular weight of 806.96 g/mol. Its IUPAC name is methyl 11-acetyloxy-12-ethyl-4-(14-ethyl-12-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaen-10-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl 11-acetyloxy-12-ethyl-4-(14-ethyl-12-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaen-10-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• PubChem CID: 78128452
• Molecular Formula: C46H54N4O9
• Molecular Weight: 806.96 g/mol
• Exact Mass: 806.39
• IUPAC Name: methyl 11-acetyloxy-12-ethyl-4-(14-ethyl-12-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaen-10-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• SMILES: CCC1=CC2(O)CC(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C3=Nc4ccccc4C34CCN(C1)C24
• InChI: InChI=1S/C46H54N4O9/c1-8-27-23-42(54)25-45(39(52)57-6,34-43(16-20-50(24-27)36(42)43)28-13-10-11-14-31(28)47-34)30-21-29-32(22-33(30)56-5)48(4)37-44(29)17-19-49-18-12-15-41(9-2,35(44)49)38(59-26(3)51)46(37,55)40(53)58-7/h10-15,21-23,35-38,54-55H,8-9,16-20,24-25H2,1-7H3
• InChIKey: USGRJFJWJHTGOB-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 150.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 methyl 11-acetyloxy-12-ethyl-4-(14-ethyl-12-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaen-10-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The IUPAC name of methyl 11-acetyloxy-12-ethyl-4-(14-ethyl-12-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaen-10-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (CID 78128452) is methyl 11-acetyloxy-12-ethyl-4-(14-ethyl-12-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaen-10-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

What is the SMILES notation for methyl 11-acetyloxy-12-ethyl-4-(14-ethyl-12-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaen-10-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The canonical SMILES for methyl 11-acetyloxy-12-ethyl-4-(14-ethyl-12-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaen-10-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is CCC1=CC2(O)CC(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C3=Nc4ccccc4C34CCN(C1)C24.

What is the InChIKey of methyl 11-acetyloxy-12-ethyl-4-(14-ethyl-12-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaen-10-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The InChIKey is USGRJFJWJHTGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N4O9/c1-8-27-23-42(54)25-45(39(52)57-6,34-43(16-20-50(24-27)36(42)43)28-13-10-11-14-31(28)47-34)30-21-29-32(22-33(30)56-5)48(4)37-44(29)17-19-49-18-12-15-41(9-2,35(44)49)38(59-26(3)51)46(37,55)40(53)58-7/h10-15,21-23,35-38,54-55H,8-9,16-20,24-25H2,1-7H3.

What are the key properties of methyl 11-acetyloxy-12-ethyl-4-(14-ethyl-12-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaen-10-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

methyl 11-acetyloxy-12-ethyl-4-(14-ethyl-12-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaen-10-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 806.96 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 11-acetyloxy-12-ethyl-4-(14-ethyl-12-hydroxy-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,8,13-pentaen-10-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 78128452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).