methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-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-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate

C47H60N4O7 — CID 59315637

About methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-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-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate

methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-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-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate (PubChem CID 59315637) has the molecular formula C47H60N4O7 and a molecular weight of 793.02 g/mol. Its IUPAC name is methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-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-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-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-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
• PubChem CID: 59315637
• Molecular Formula: C47H60N4O7
• Molecular Weight: 793.02 g/mol
• Exact Mass: 792.45
• IUPAC Name: methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-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-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
• SMILES: CCOC[C@@]1(O)[C@H](OC(C)=O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C=C(CC)CN(CCc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@@H]14)C32
• InChI: InChI=1S/C47H60N4O7/c1-8-30-22-31-25-46(43(53)56-7,39-33(16-20-50(26-30)27-31)32-14-11-12-15-36(32)48-39)35-23-34-37(24-38(35)55-6)49(5)41-45(34)18-21-51-19-13-17-44(9-2,40(45)51)42(58-29(4)52)47(41,54)28-57-10-3/h11-15,17,22-24,31,40-42,48,54H,8-10,16,18-21,25-28H2,1-7H3/t31-,40?,41+,42+,44+,45+,46-,47-/m0/s1
• InChIKey: DLXFVBOHEWHVJM-WVFBFZKQSA-N
• XLogP: 5.66
• TPSA: 116.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.02
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-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-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The IUPAC name of methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-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-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate (CID 59315637) is methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-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-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 methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-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-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The canonical SMILES for methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-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-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate is CCOC[C@@]1(O)[C@H](OC(C)=O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C=C(CC)CN(CCc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@@H]14)C32.

What is the InChIKey of methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-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-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The InChIKey is DLXFVBOHEWHVJM-WVFBFZKQSA-N. The full InChI is InChI=1S/C47H60N4O7/c1-8-30-22-31-25-46(43(53)56-7,39-33(16-20-50(26-30)27-31)32-14-11-12-15-36(32)48-39)35-23-34-37(24-38(35)55-6)49(5)41-45(34)18-21-51-19-13-17-44(9-2,40(45)51)42(58-29(4)52)47(41,54)28-57-10-3/h11-15,17,22-24,31,40-42,48,54H,8-10,16,18-21,25-28H2,1-7H3/t31-,40?,41+,42+,44+,45+,46-,47-/m0/s1.

What are the key properties of methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-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-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-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-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 793.02 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-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-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 59315637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).