methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(2-chlorophenyl)methylsulfanyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

C53H61ClN4O10S — CID 11309136

About methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(2-chlorophenyl)methylsulfanyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(2-chlorophenyl)methylsulfanyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (PubChem CID 11309136) has the molecular formula C53H61ClN4O10S and a molecular weight of 981.61 g/mol. Its IUPAC name is methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(2-chlorophenyl)methylsulfanyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(2-chlorophenyl)methylsulfanyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• PubChem CID: 11309136
• Molecular Formula: C53H61ClN4O10S
• Molecular Weight: 981.61 g/mol
• Exact Mass: 980.38
• IUPAC Name: methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(2-chlorophenyl)methylsulfanyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(SCc5ccccc5Cl)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3[C@]45CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]45)C2)C1
• InChI: InChI=1S/C53H61ClN4O10S/c1-7-49(63)25-32-26-52(47(61)66-5,43-35(16-20-56(27-32)29-49)36-22-34(14-15-40(36)55-43)69-28-33-12-9-10-13-39(33)54)38-23-37-41(24-42(38)65-4)58(30-59)45-51(37)18-21-57-19-11-17-50(8-2,44(51)57)46(68-31(3)60)53(45,64)48(62)67-6/h9-15,17,22-24,30,32,44-46,55,63-64H,7-8,16,18-21,25-29H2,1-6H3/t32-,44+,45?,46-,49+,50-,51-,52+,53+/m1/s1
• InChIKey: GBDMVZUSSSHARY-DZZPOUPQSA-N
• XLogP: 6.46
• TPSA: 171.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.61
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(2-chlorophenyl)methylsulfanyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The IUPAC name of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(2-chlorophenyl)methylsulfanyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (CID 11309136) is methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(2-chlorophenyl)methylsulfanyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

What is the SMILES notation for methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(2-chlorophenyl)methylsulfanyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The canonical SMILES for methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(2-chlorophenyl)methylsulfanyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(SCc5ccccc5Cl)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3[C@]45CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]45)C2)C1.

What is the InChIKey of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(2-chlorophenyl)methylsulfanyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The InChIKey is GBDMVZUSSSHARY-DZZPOUPQSA-N. The full InChI is InChI=1S/C53H61ClN4O10S/c1-7-49(63)25-32-26-52(47(61)66-5,43-35(16-20-56(27-32)29-49)36-22-34(14-15-40(36)55-43)69-28-33-12-9-10-13-39(33)54)38-23-37-41(24-42(38)65-4)58(30-59)45-51(37)18-21-57-19-11-17-50(8-2,44(51)57)46(68-31(3)60)53(45,64)48(62)67-6/h9-15,17,22-24,30,32,44-46,55,63-64H,7-8,16,18-21,25-29H2,1-6H3/t32-,44+,45?,46-,49+,50-,51-,52+,53+/m1/s1.

What are the key properties of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(2-chlorophenyl)methylsulfanyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(2-chlorophenyl)methylsulfanyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 981.61 g/mol, XLogP of 6.46, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(2-chlorophenyl)methylsulfanyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 11309136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).