methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethynyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-tetraene-10-carboxylate

C48H56F2N4O8 — CID 59727171

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethynyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-tetraene-10-carboxylate

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethynyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-tetraene-10-carboxylate (PubChem CID 59727171) has the molecular formula C48H56F2N4O8 and a molecular weight of 854.99 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethynyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethynyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-tetraene-10-carboxylate
• PubChem CID: 59727171
• Molecular Formula: C48H56F2N4O8
• Molecular Weight: 854.99 g/mol
• Exact Mass: 854.41
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethynyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-tetraene-10-carboxylate
• SMILES: C#Cc1ccc2[nH]c3c(c2c1)CCN1CC(C(C)(F)F)C[C@@H](C1)C[C@]3(C(=O)OC)c1cc2c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@@H]43
• InChI: InChI=1S/C48H56F2N4O8/c1-9-28-12-13-35-32(21-28)31-14-18-53-25-29(20-30(26-53)44(4,49)50)24-47(38(31)51-35,42(56)60-7)34-22-33-36(23-37(34)59-6)52(5)40-46(33)16-19-54-17-11-15-45(10-2,39(46)54)41(62-27(3)55)48(40,58)43(57)61-8/h1,11-13,15,21-23,29-30,39-41,51,58H,10,14,16-20,24-26H2,2-8H3/t29-,30?,39+,40-,41-,45-,46-,47+,48+/m1/s1
• InChIKey: XSYKXDASPUFTMJ-CPBDGUAJSA-N
• XLogP: 5.10
• TPSA: 133.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.99
LogP ≤ 5	5.10
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethynyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-tetraene-10-carboxylate?

The IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethynyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-tetraene-10-carboxylate (CID 59727171) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethynyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-tetraene-10-carboxylate.

What is the SMILES notation for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethynyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-tetraene-10-carboxylate?

The canonical SMILES for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethynyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-tetraene-10-carboxylate is C#Cc1ccc2[nH]c3c(c2c1)CCN1CC(C(C)(F)F)C[C@@H](C1)C[C@]3(C(=O)OC)c1cc2c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]21[C@@H]43.

What is the InChIKey of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethynyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-tetraene-10-carboxylate?

The InChIKey is XSYKXDASPUFTMJ-CPBDGUAJSA-N. The full InChI is InChI=1S/C48H56F2N4O8/c1-9-28-12-13-35-32(21-28)31-14-18-53-25-29(20-30(26-53)44(4,49)50)24-47(38(31)51-35,42(56)60-7)34-22-33-36(23-37(34)59-6)52(5)40-46(33)16-19-54-17-11-15-45(10-2,39(46)54)41(62-27(3)55)48(40,58)43(57)61-8/h1,11-13,15,21-23,29-30,39-41,51,58H,10,14,16-20,24-26H2,2-8H3/t29-,30?,39+,40-,41-,45-,46-,47+,48+/m1/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethynyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-tetraene-10-carboxylate?

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethynyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-tetraene-10-carboxylate has a molecular weight of 854.99 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethynyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-tetraene-10-carboxylate is sourced from PubChem (CID 59727171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).