methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

C47H64N6O7 — CID 122644717

About methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (PubChem CID 122644717) has the molecular formula C47H64N6O7 and a molecular weight of 825.06 g/mol. Its IUPAC name is methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
• PubChem CID: 122644717
• Molecular Formula: C47H64N6O7
• Molecular Weight: 825.06 g/mol
• Exact Mass: 824.48
• IUPAC Name: methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
• SMILES: CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(C)(C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C47H64N6O7/c1-9-43(57)24-28-25-46(41(56)60-8,36-30(16-20-52(26-28)27-43)29-14-11-12-15-33(29)48-36)32-22-31-34(23-35(32)59-7)51(6)38-45(31)18-21-53-19-13-17-44(10-2,37(45)53)39(54)47(38,58)40(55)49-50-42(3,4)5/h11-15,17,22-23,28,37-39,48,50,54,57-58H,9-10,16,18-21,24-27H2,1-8H3,(H,49,55)/t28?,37-,38+,39+,43-,44+,45+,46-,47-/m0/s1
• InChIKey: HAQUNYLEHXWYDU-HWQOFAAPSA-N
• XLogP: 3.67
• TPSA: 162.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.06
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The IUPAC name of methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (CID 122644717) is methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

What is the SMILES notation for methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The canonical SMILES for methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NNC(C)(C)C)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The InChIKey is HAQUNYLEHXWYDU-HWQOFAAPSA-N. The full InChI is InChI=1S/C47H64N6O7/c1-9-43(57)24-28-25-46(41(56)60-8,36-30(16-20-52(26-28)27-43)29-14-11-12-15-33(29)48-36)32-22-31-34(23-35(32)59-7)51(6)38-45(31)18-21-53-19-13-17-44(10-2,37(45)53)39(54)47(38,58)40(55)49-50-42(3,4)5/h11-15,17,22-23,28,37-39,48,50,54,57-58H,9-10,16,18-21,24-27H2,1-8H3,(H,49,55)/t28?,37-,38+,39+,43-,44+,45+,46-,47-/m0/s1.

What are the key properties of methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate has a molecular weight of 825.06 g/mol, XLogP of 3.67, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[(tert-butylamino)carbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is sourced from PubChem (CID 122644717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).