[(1R,9R,10S,11R,12R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate

C81H96N10O12 — CID 157156582

About [(1R,9R,10S,11R,12R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate

[(1R,9R,10S,11R,12R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate (PubChem CID 157156582) has the molecular formula C81H96N10O12 and a molecular weight of 1401.72 g/mol. Its IUPAC name is [(1R,9R,10S,11R,12R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate.

Molecular Properties

• Compound Name: [(1R,9R,10S,11R,12R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
• PubChem CID: 157156582
• Molecular Formula: C81H96N10O12
• Molecular Weight: 1401.72 g/mol
• Exact Mass: 1400.72
• IUPAC Name: [(1R,9R,10S,11R,12R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
• SMILES: CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(CNC(=O)c5ccncc5)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43C65)C2)C1.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)c4ccncc4)[C@@H]1OC(C)=O)C32
• InChI: InChI=1S/C51H60N6O7.C30H36N4O5/c1-7-32-24-33-27-50(47(60)63-6,42-36(16-22-56(28-32)29-33)35-12-9-10-13-39(35)54-42)38-25-37-40(26-41(38)62-5)55(4)45-49(37)18-23-57-21-11-17-48(8-2,44(49)57)46(64-31(3)58)51(45,61)30-53-43(59)34-14-19-52-20-15-34;1-5-28-11-6-15-34-16-12-29(25(28)34)22-8-7-21(38-4)17-23(22)33(3)26(29)30(37,27(28)39-19(2)35)18-32-24(36)20-9-13-31-14-10-20/h9-15,17,19-20,24-26,33,44-46,54,61H,7-8,16,18,21-23,27-30H2,1-6H3,(H,53,59);6-11,13-14,17,25-27,37H,5,12,15-16,18H2,1-4H3,(H,32,36)/t33-,44?,45+,46+,48+,49+,50-,51-;25?,26-,27-,28-,29-,30+/m01/s1
• InChIKey: ALWLYGALRJYZKN-MHAPZGRGSA-N
• XLogP: 7.74
• TPSA: 253.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.72
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 [(1R,9R,10S,11R,12R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The IUPAC name of [(1R,9R,10S,11R,12R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate (CID 157156582) is [(1R,9R,10S,11R,12R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate.

What is the SMILES notation for [(1R,9R,10S,11R,12R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The canonical SMILES for [(1R,9R,10S,11R,12R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate is CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(CNC(=O)c5ccncc5)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43C65)C2)C1.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)c4ccncc4)[C@@H]1OC(C)=O)C32.

What is the InChIKey of [(1R,9R,10S,11R,12R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The InChIKey is ALWLYGALRJYZKN-MHAPZGRGSA-N. The full InChI is InChI=1S/C51H60N6O7.C30H36N4O5/c1-7-32-24-33-27-50(47(60)63-6,42-36(16-22-56(28-32)29-33)35-12-9-10-13-39(35)54-42)38-25-37-40(26-41(38)62-5)55(4)45-49(37)18-23-57-21-11-17-48(8-2,44(49)57)46(64-31(3)58)51(45,61)30-53-43(59)34-14-19-52-20-15-34;1-5-28-11-6-15-34-16-12-29(25(28)34)22-8-7-21(38-4)17-23(22)33(3)26(29)30(37,27(28)39-19(2)35)18-32-24(36)20-9-13-31-14-10-20/h9-15,17,19-20,24-26,33,44-46,54,61H,7-8,16,18,21-23,27-30H2,1-6H3,(H,53,59);6-11,13-14,17,25-27,37H,5,12,15-16,18H2,1-4H3,(H,32,36)/t33-,44?,45+,46+,48+,49+,50-,51-;25?,26-,27-,28-,29-,30+/m01/s1.

What are the key properties of [(1R,9R,10S,11R,12R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

[(1R,9R,10S,11R,12R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate has a molecular weight of 1401.72 g/mol, XLogP of 7.74, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9R,10S,11R,12R)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-11-yl] acetate;methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(pyridine-4-carbonylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate is sourced from PubChem (CID 157156582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).