methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)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

C49H63N5O7 — CID 59315632

About methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)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,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)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 59315632) has the molecular formula C49H63N5O7 and a molecular weight of 834.07 g/mol. Its IUPAC name is methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)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,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)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: 59315632
• Molecular Formula: C49H63N5O7
• Molecular Weight: 834.07 g/mol
• Exact Mass: 833.47
• IUPAC Name: methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)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)C(C)C)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43C65)C2)C1
• InChI: InChI=1S/C49H63N5O7/c1-9-31-22-32-25-48(45(57)60-8,40-34(16-20-53(26-31)27-32)33-14-11-12-15-37(33)51-40)36-23-35-38(24-39(36)59-7)52(6)43-47(35)18-21-54-19-13-17-46(10-2,42(47)54)44(61-30(5)55)49(43,58)28-50-41(56)29(3)4/h11-15,17,22-24,29,32,42-44,51,58H,9-10,16,18-21,25-28H2,1-8H3,(H,50,56)/t32-,42?,43+,44+,46+,47+,48-,49-/m0/s1
• InChIKey: LAHXDLBZWGHBQO-PMKADJRNSA-N
• XLogP: 5.40
• TPSA: 136.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.07
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
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,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)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,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)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 59315632) is methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)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,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)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,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)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)C(C)C)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43C65)C2)C1.

What is the InChIKey of methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)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 LAHXDLBZWGHBQO-PMKADJRNSA-N. The full InChI is InChI=1S/C49H63N5O7/c1-9-31-22-32-25-48(45(57)60-8,40-34(16-20-53(26-31)27-32)33-14-11-12-15-37(33)51-40)36-23-35-38(24-39(36)59-7)52(6)43-47(35)18-21-54-19-13-17-46(10-2,42(47)54)44(61-30(5)55)49(43,58)28-50-41(56)29(3)4/h11-15,17,22-24,29,32,42-44,51,58H,9-10,16,18-21,25-28H2,1-8H3,(H,50,56)/t32-,42?,43+,44+,46+,47+,48-,49-/m0/s1.

What are the key properties of methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)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,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)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 834.07 g/mol, XLogP of 5.40, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)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 59315632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).