methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethyl-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)-13-methoxycarbonyl-7-methyl-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

C95H118F4N8O16 — CID 159008834

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethyl-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)-13-methoxycarbonyl-7-methyl-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-ethyl-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)-13-methoxycarbonyl-7-methyl-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 159008834) has the molecular formula C95H118F4N8O16 and a molecular weight of 1704.02 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethyl-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)-13-methoxycarbonyl-7-methyl-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-ethyl-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)-13-methoxycarbonyl-7-methyl-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: 159008834
• Molecular Formula: C95H118F4N8O16
• Molecular Weight: 1704.02 g/mol
• Exact Mass: 1702.86
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethyl-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)-13-methoxycarbonyl-7-methyl-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: CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7CC(C(C)(F)F)CN(CCc8c6[nH]c6ccc(C)cc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32.CCc1ccc2[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/C48H60F2N4O8.C47H58F2N4O8/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;1-9-44-14-10-16-53-18-15-45(38(44)53)32-21-33(36(58-6)22-35(32)51(5)39(45)47(57,42(56)60-8)40(44)61-27(3)54)46(41(55)59-7)23-28-20-29(43(4,48)49)25-52(24-28)17-13-30-31-19-26(2)11-12-34(31)50-37(30)46/h11-13,15,21-23,29-30,39-41,51,58H,9-10,14,16-20,24-26H2,1-8H3;10-12,14,19,21-22,28-29,38-40,50,57H,9,13,15-18,20,23-25H2,1-8H3/t29-,30?,39+,40-,41-,45-,46-,47+,48+;28-,29?,38+,39-,40-,44-,45-,46+,47+/m11/s1
• InChIKey: JSGHSUPXVKAAJT-CJSATXFISA-N
• XLogP: 11.11
• TPSA: 267.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.02
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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 (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethyl-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)-13-methoxycarbonyl-7-methyl-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-ethyl-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)-13-methoxycarbonyl-7-methyl-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 159008834) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethyl-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)-13-methoxycarbonyl-7-methyl-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-ethyl-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)-13-methoxycarbonyl-7-methyl-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-ethyl-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)-13-methoxycarbonyl-7-methyl-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 CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7CC(C(C)(F)F)CN(CCc8c6[nH]c6ccc(C)cc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32.CCc1ccc2[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-ethyl-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)-13-methoxycarbonyl-7-methyl-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 JSGHSUPXVKAAJT-CJSATXFISA-N. The full InChI is InChI=1S/C48H60F2N4O8.C47H58F2N4O8/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;1-9-44-14-10-16-53-18-15-45(38(44)53)32-21-33(36(58-6)22-35(32)51(5)39(45)47(57,42(56)60-8)40(44)61-27(3)54)46(41(55)59-7)23-28-20-29(43(4,48)49)25-52(24-28)17-13-30-31-19-26(2)11-12-34(31)50-37(30)46/h11-13,15,21-23,29-30,39-41,51,58H,9-10,14,16-20,24-26H2,1-8H3;10-12,14,19,21-22,28-29,38-40,50,57H,9,13,15-18,20,23-25H2,1-8H3/t29-,30?,39+,40-,41-,45-,46-,47+,48+;28-,29?,38+,39-,40-,44-,45-,46+,47+/m11/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-7-ethyl-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)-13-methoxycarbonyl-7-methyl-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-ethyl-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)-13-methoxycarbonyl-7-methyl-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 1704.02 g/mol, XLogP of 11.11, 15 rotatable bonds, 4 hydrogen bond donors, and 22 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-ethyl-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)-13-methoxycarbonyl-7-methyl-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 159008834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).