methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[[(4-chlorobenzoyl)amino]methyl]-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

C52H60ClN5O7 — CID 59315686

About methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[[(4-chlorobenzoyl)amino]methyl]-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,10S,11R,12R)-11-acetyloxy-10-[[(4-chlorobenzoyl)amino]methyl]-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 59315686) has the molecular formula C52H60ClN5O7 and a molecular weight of 902.53 g/mol. Its IUPAC name is methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[[(4-chlorobenzoyl)amino]methyl]-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,10S,11R,12R)-11-acetyloxy-10-[[(4-chlorobenzoyl)amino]methyl]-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: 59315686
• Molecular Formula: C52H60ClN5O7
• Molecular Weight: 902.53 g/mol
• Exact Mass: 901.42
• IUPAC Name: methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[[(4-chlorobenzoyl)amino]methyl]-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: CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(CNC(=O)c5ccc(Cl)cc5)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43C65)C2)C1
• InChI: InChI=1S/C52H60ClN5O7/c1-7-32-24-33-27-51(48(61)64-6,43-37(18-22-57(28-32)29-33)36-12-9-10-13-40(36)55-43)39-25-38-41(26-42(39)63-5)56(4)46-50(38)20-23-58-21-11-19-49(8-2,45(50)58)47(65-31(3)59)52(46,62)30-54-44(60)34-14-16-35(53)17-15-34/h9-17,19,24-26,33,45-47,55,62H,7-8,18,20-23,27-30H2,1-6H3,(H,54,60)/t33-,45?,46+,47+,49+,50+,51-,52-/m0/s1
• InChIKey: UJKMQWRIZJOIKE-KRSHSDDISA-N
• XLogP: 6.71
• TPSA: 136.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.53
LogP ≤ 5	6.71
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-10-[[(4-chlorobenzoyl)amino]methyl]-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,10S,11R,12R)-11-acetyloxy-10-[[(4-chlorobenzoyl)amino]methyl]-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 59315686) is methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[[(4-chlorobenzoyl)amino]methyl]-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,10S,11R,12R)-11-acetyloxy-10-[[(4-chlorobenzoyl)amino]methyl]-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,10S,11R,12R)-11-acetyloxy-10-[[(4-chlorobenzoyl)amino]methyl]-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 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(CNC(=O)c5ccc(Cl)cc5)[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-10-[[(4-chlorobenzoyl)amino]methyl]-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 UJKMQWRIZJOIKE-KRSHSDDISA-N. The full InChI is InChI=1S/C52H60ClN5O7/c1-7-32-24-33-27-51(48(61)64-6,43-37(18-22-57(28-32)29-33)36-12-9-10-13-40(36)55-43)39-25-38-41(26-42(39)63-5)56(4)46-50(38)20-23-58-21-11-19-49(8-2,45(50)58)47(65-31(3)59)52(46,62)30-54-44(60)34-14-16-35(53)17-15-34/h9-17,19,24-26,33,45-47,55,62H,7-8,18,20-23,27-30H2,1-6H3,(H,54,60)/t33-,45?,46+,47+,49+,50+,51-,52-/m0/s1.

What are the key properties of methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[[(4-chlorobenzoyl)amino]methyl]-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,10S,11R,12R)-11-acetyloxy-10-[[(4-chlorobenzoyl)amino]methyl]-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 902.53 g/mol, XLogP of 6.71, 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-10-[[(4-chlorobenzoyl)amino]methyl]-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 59315686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).