methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

C46H58N4O9 — CID 51346746

About methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (PubChem CID 51346746) has the molecular formula C46H58N4O9 and a molecular weight of 810.99 g/mol. Its IUPAC name is methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• PubChem CID: 51346746
• Molecular Formula: C46H58N4O9
• Molecular Weight: 810.99 g/mol
• Exact Mass: 810.42
• IUPAC Name: methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• SMILES: CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@H](C(=O)OC)C2c2cc3c(cc2OC)N(C)C2[C@]34CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@H]34)C1
• InChI: InChI=1S/C46H58N4O9/c1-8-43(54)23-27-24-49(25-43)19-15-29-28-13-10-11-14-32(28)47-37(29)36(38(52)57-6)35(27)30-21-31-33(22-34(30)56-5)48(4)40-45(31)17-20-50-18-12-16-44(9-2,39(45)50)41(59-26(3)51)46(40,55)42(53)58-7/h10-14,16,21-22,27,35-36,39-41,47,54-55H,8-9,15,17-20,23-25H2,1-7H3/t27?,35?,36-,39+,40?,41-,43?,44-,45-,46+/m1/s1
• InChIKey: KPPBSXVQPGVPRR-PHWLNLPGSA-N
• XLogP: 4.18
• TPSA: 154.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.99
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

The IUPAC name of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (CID 51346746) is methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.

What is the SMILES notation for methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

The canonical SMILES for methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@H](C(=O)OC)C2c2cc3c(cc2OC)N(C)C2[C@]34CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@H]34)C1.

What is the InChIKey of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

The InChIKey is KPPBSXVQPGVPRR-PHWLNLPGSA-N. The full InChI is InChI=1S/C46H58N4O9/c1-8-43(54)23-27-24-49(25-43)19-15-29-28-13-10-11-14-32(28)47-37(29)36(38(52)57-6)35(27)30-21-31-33(22-34(30)56-5)48(4)40-45(31)17-20-50-18-12-16-44(9-2,39(45)50)41(59-26(3)51)46(40,55)42(53)58-7/h10-14,16,21-22,27,35-36,39-41,47,54-55H,8-9,15,17-20,23-25H2,1-7H3/t27?,35?,36-,39+,40?,41-,43?,44-,45-,46+/m1/s1.

What are the key properties of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate has a molecular weight of 810.99 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is sourced from PubChem (CID 51346746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).