methyl (1R,9S,10R,11R,12R,19R)-11-acetyloxy-13-ethyl-4-[(13R,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-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

C46H58N4O8 — CID 125125043

About methyl (1R,9S,10R,11R,12R,19R)-11-acetyloxy-13-ethyl-4-[(13R,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-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 (1R,9S,10R,11R,12R,19R)-11-acetyloxy-13-ethyl-4-[(13R,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-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 125125043) has the molecular formula C46H58N4O8 and a molecular weight of 794.99 g/mol. Its IUPAC name is methyl (1R,9S,10R,11R,12R,19R)-11-acetyloxy-13-ethyl-4-[(13R,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-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 (1R,9S,10R,11R,12R,19R)-11-acetyloxy-13-ethyl-4-[(13R,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-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: 125125043
• Molecular Formula: C46H58N4O8
• Molecular Weight: 794.99 g/mol
• Exact Mass: 794.43
• IUPAC Name: methyl (1R,9S,10R,11R,12R,19R)-11-acetyloxy-13-ethyl-4-[(13R,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-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=CCN2CC[C@]34c5cc([C@]6(C(=O)OC)C[C@H]7C[C@H](CC)CN(CCc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@@H]3[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@H]1[C@@H]24
• InChI: InChI=1S/C46H58N4O8/c1-8-27-20-28-23-45(42(52)56-6,38-31(15-17-49(24-27)25-28)30-12-10-11-13-34(30)47-38)33-21-32-35(22-36(33)55-5)48(4)41-44(32)16-19-50-18-14-29(9-2)37(39(44)50)40(58-26(3)51)46(41,54)43(53)57-7/h10-14,21-22,27-28,37,39-41,47,54H,8-9,15-20,23-25H2,1-7H3/t27-,28+,37+,39+,40+,41-,44+,45+,46-/m0/s1
• InChIKey: MMLZNGAVBVUQNG-QWYMXINASA-N
• XLogP: 4.88
• TPSA: 133.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.99
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 (1R,9S,10R,11R,12R,19R)-11-acetyloxy-13-ethyl-4-[(13R,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-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 (1R,9S,10R,11R,12R,19R)-11-acetyloxy-13-ethyl-4-[(13R,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-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 125125043) is methyl (1R,9S,10R,11R,12R,19R)-11-acetyloxy-13-ethyl-4-[(13R,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-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 (1R,9S,10R,11R,12R,19R)-11-acetyloxy-13-ethyl-4-[(13R,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-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 (1R,9S,10R,11R,12R,19R)-11-acetyloxy-13-ethyl-4-[(13R,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-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=CCN2CC[C@]34c5cc([C@]6(C(=O)OC)C[C@H]7C[C@H](CC)CN(CCc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@@H]3[C@](O)(C(=O)OC)[C@H](OC(C)=O)[C@H]1[C@@H]24.

What is the InChIKey of methyl (1R,9S,10R,11R,12R,19R)-11-acetyloxy-13-ethyl-4-[(13R,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-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 MMLZNGAVBVUQNG-QWYMXINASA-N. The full InChI is InChI=1S/C46H58N4O8/c1-8-27-20-28-23-45(42(52)56-6,38-31(15-17-49(24-27)25-28)30-12-10-11-13-34(30)47-38)33-21-32-35(22-36(33)55-5)48(4)41-44(32)16-19-50-18-14-29(9-2)37(39(44)50)40(58-26(3)51)46(41,54)43(53)57-7/h10-14,21-22,27-28,37,39-41,47,54H,8-9,15-20,23-25H2,1-7H3/t27-,28+,37+,39+,40+,41-,44+,45+,46-/m0/s1.

What are the key properties of methyl (1R,9S,10R,11R,12R,19R)-11-acetyloxy-13-ethyl-4-[(13R,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-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 (1R,9S,10R,11R,12R,19R)-11-acetyloxy-13-ethyl-4-[(13R,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-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 794.99 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9S,10R,11R,12R,19R)-11-acetyloxy-13-ethyl-4-[(13R,15R,17S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-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 125125043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).