methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-propan-2-yl-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

C49H62F2N4O8 — CID 59727174

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-propan-2-yl-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-propan-2-yl-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 59727174) has the molecular formula C49H62F2N4O8 and a molecular weight of 873.05 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-propan-2-yl-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)-13-methoxycarbonyl-7-propan-2-yl-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: 59727174
• Molecular Formula: C49H62F2N4O8
• Molecular Weight: 873.05 g/mol
• Exact Mass: 872.45
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-propan-2-yl-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(C)C)cc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
• InChI: InChI=1S/C49H62F2N4O8/c1-10-46-15-11-17-55-19-16-47(40(46)55)34-22-35(38(60-7)23-37(34)53(6)41(47)49(59,44(58)62-9)42(46)63-28(4)56)48(43(57)61-8)24-29-20-31(45(5,50)51)26-54(25-29)18-14-32-33-21-30(27(2)3)12-13-36(33)52-39(32)48/h11-13,15,21-23,27,29,31,40-42,52,59H,10,14,16-20,24-26H2,1-9H3/t29-,31?,40+,41-,42-,46-,47-,48+,49+/m1/s1
• InChIKey: WOQKRZRXVXWLNM-LAKPQLCLSA-N
• XLogP: 6.24
• TPSA: 133.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.05
LogP ≤ 5	6.24
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'}

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)-13-methoxycarbonyl-7-propan-2-yl-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)-13-methoxycarbonyl-7-propan-2-yl-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 59727174) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-propan-2-yl-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)-13-methoxycarbonyl-7-propan-2-yl-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)-13-methoxycarbonyl-7-propan-2-yl-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(C)C)cc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32.

What is the InChIKey of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-propan-2-yl-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 WOQKRZRXVXWLNM-LAKPQLCLSA-N. The full InChI is InChI=1S/C49H62F2N4O8/c1-10-46-15-11-17-55-19-16-47(40(46)55)34-22-35(38(60-7)23-37(34)53(6)41(47)49(59,44(58)62-9)42(46)63-28(4)56)48(43(57)61-8)24-29-20-31(45(5,50)51)26-54(25-29)18-14-32-33-21-30(27(2)3)12-13-36(33)52-39(32)48/h11-13,15,21-23,27,29,31,40-42,52,59H,10,14,16-20,24-26H2,1-9H3/t29-,31?,40+,41-,42-,46-,47-,48+,49+/m1/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-propan-2-yl-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-propan-2-yl-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 873.05 g/mol, XLogP of 6.24, 8 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)-13-methoxycarbonyl-7-propan-2-yl-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 59727174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).