methyl (13S,15R)-13-[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-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

C48H60N4O8 — CID 25135934

About methyl (13S,15R)-13-[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-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,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-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 25135934) has the molecular formula C48H60N4O8 and a molecular weight of 821.03 g/mol. Its IUPAC name is methyl (13S,15R)-13-[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-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,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-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: 25135934
• Molecular Formula: C48H60N4O8
• Molecular Weight: 821.03 g/mol
• Exact Mass: 820.44
• IUPAC Name: methyl (13S,15R)-13-[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-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: CCC(=O)OC[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)[C@@H]32
• InChI: InChI=1S/C48H60N4O8/c1-8-30-22-31-25-47(44(55)58-7,40-33(16-20-51(26-30)27-31)32-14-11-12-15-36(32)49-40)35-23-34-37(24-38(35)57-6)50(5)42-46(34)18-21-52-19-13-17-45(10-3,41(46)52)43(60-29(4)53)48(42,56)28-59-39(54)9-2/h11-15,17,22-24,31,41-43,49,56H,8-10,16,18-21,25-28H2,1-7H3/t31-,41-,42+,43+,45+,46+,47-,48-/m0/s1
• InChIKey: SORSLSUKLHNAGW-VFTOJJGJSA-N
• XLogP: 5.58
• TPSA: 133.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.03
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 (13S,15R)-13-[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-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,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-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 25135934) is methyl (13S,15R)-13-[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-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,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-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,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-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 CCC(=O)OC[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)[C@@H]32.

What is the InChIKey of methyl (13S,15R)-13-[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-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 SORSLSUKLHNAGW-VFTOJJGJSA-N. The full InChI is InChI=1S/C48H60N4O8/c1-8-30-22-31-25-47(44(55)58-7,40-33(16-20-51(26-30)27-31)32-14-11-12-15-36(32)49-40)35-23-34-37(24-38(35)57-6)50(5)42-46(34)18-21-52-19-13-17-45(10-3,41(46)52)43(60-29(4)53)48(42,56)28-59-39(54)9-2/h11-15,17,22-24,31,41-43,49,56H,8-10,16,18-21,25-28H2,1-7H3/t31-,41-,42+,43+,45+,46+,47-,48-/m0/s1.

What are the key properties of methyl (13S,15R)-13-[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-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,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-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 821.03 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,15R)-13-[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-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 25135934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).