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

C47H60N4O8 — CID 158675480

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

methyl (13R,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-oxopropylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (PubChem CID 158675480) has the molecular formula C47H60N4O8 and a molecular weight of 809.02 g/mol. Its IUPAC name is methyl (13R,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-oxopropylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (13R,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-oxopropylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
• PubChem CID: 158675480
• Molecular Formula: C47H60N4O8
• Molecular Weight: 809.02 g/mol
• Exact Mass: 808.44
• IUPAC Name: methyl (13R,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-oxopropylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
• SMILES: CC[C@]1(O)CC2CN(CCC3=C(Cc4ccccc43)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCC(C)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C47H60N4O8/c1-7-43(56)23-29-24-46(42(55)59-6,33-20-30-12-9-10-13-31(30)32(33)14-18-50(26-29)27-43)35-21-34-36(22-37(35)58-5)49(4)39-45(34)16-19-51-17-11-15-44(8-2,38(45)51)40(53)47(39,57)41(54)48-25-28(3)52/h9-13,15,21-22,29,38-40,53,56-57H,7-8,14,16-20,23-27H2,1-6H3,(H,48,54)/t29?,38-,39+,40+,43-,44+,45+,46+,47-/m0/s1
• InChIKey: HAYKKCGDEGPFCZ-JNFSFBNSSA-N
• XLogP: 3.28
• TPSA: 152.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.02
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (13R,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-oxopropylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (CID 158675480) is methyl (13R,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-oxopropylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

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

The canonical SMILES for methyl (13R,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-oxopropylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is CC[C@]1(O)CC2CN(CCC3=C(Cc4ccccc43)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCC(C)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

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

The InChIKey is HAYKKCGDEGPFCZ-JNFSFBNSSA-N. The full InChI is InChI=1S/C47H60N4O8/c1-7-43(56)23-29-24-46(42(55)59-6,33-20-30-12-9-10-13-31(30)32(33)14-18-50(26-29)27-43)35-21-34-36(22-37(35)58-5)49(4)39-45(34)16-19-51-17-11-15-44(8-2,38(45)51)40(53)47(39,57)41(54)48-25-28(3)52/h9-13,15,21-22,29,38-40,53,56-57H,7-8,14,16-20,23-27H2,1-6H3,(H,48,54)/t29?,38-,39+,40+,43-,44+,45+,46+,47-/m0/s1.

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

methyl (13R,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-oxopropylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate has a molecular weight of 809.02 g/mol, XLogP of 3.28, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13R,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-oxopropylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is sourced from PubChem (CID 158675480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).