methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[[(3,4-difluorophenoxy)carbonylamino]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

C52H59F2N5O8 — CID 25151889

About methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[[(3,4-difluorophenoxy)carbonylamino]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,19R)-11-acetyloxy-10-[[(3,4-difluorophenoxy)carbonylamino]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 25151889) has the molecular formula C52H59F2N5O8 and a molecular weight of 920.07 g/mol. Its IUPAC name is methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[[(3,4-difluorophenoxy)carbonylamino]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,19R)-11-acetyloxy-10-[[(3,4-difluorophenoxy)carbonylamino]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: 25151889
• Molecular Formula: C52H59F2N5O8
• Molecular Weight: 920.07 g/mol
• Exact Mass: 919.43
• IUPAC Name: methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[[(3,4-difluorophenoxy)carbonylamino]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)Oc5ccc(F)c(F)c5)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C52H59F2N5O8/c1-7-31-22-32-26-51(47(61)65-6,43-35(16-20-58(27-31)28-32)34-12-9-10-13-40(34)56-43)37-24-36-41(25-42(37)64-5)57(4)45-50(36)18-21-59-19-11-17-49(8-2,44(50)59)46(66-30(3)60)52(45,63)29-55-48(62)67-33-14-15-38(53)39(54)23-33/h9-15,17,22-25,32,44-46,56,63H,7-8,16,18-21,26-29H2,1-6H3,(H,55,62)/t32-,44-,45+,46+,49+,50+,51-,52-/m0/s1
• InChIKey: KKYIVSMAZWTGPM-DADVXJBUSA-N
• XLogP: 6.69
• TPSA: 145.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.07
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,19R)-11-acetyloxy-10-[[(3,4-difluorophenoxy)carbonylamino]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,19R)-11-acetyloxy-10-[[(3,4-difluorophenoxy)carbonylamino]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 25151889) is methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[[(3,4-difluorophenoxy)carbonylamino]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,19R)-11-acetyloxy-10-[[(3,4-difluorophenoxy)carbonylamino]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,19R)-11-acetyloxy-10-[[(3,4-difluorophenoxy)carbonylamino]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)Oc5ccc(F)c(F)c5)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[[(3,4-difluorophenoxy)carbonylamino]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 KKYIVSMAZWTGPM-DADVXJBUSA-N. The full InChI is InChI=1S/C52H59F2N5O8/c1-7-31-22-32-26-51(47(61)65-6,43-35(16-20-58(27-31)28-32)34-12-9-10-13-40(34)56-43)37-24-36-41(25-42(37)64-5)57(4)45-50(36)18-21-59-19-11-17-49(8-2,44(50)59)46(66-30(3)60)52(45,63)29-55-48(62)67-33-14-15-38(53)39(54)23-33/h9-15,17,22-25,32,44-46,56,63H,7-8,16,18-21,26-29H2,1-6H3,(H,55,62)/t32-,44-,45+,46+,49+,50+,51-,52-/m0/s1.

What are the key properties of methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[[(3,4-difluorophenoxy)carbonylamino]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,19R)-11-acetyloxy-10-[[(3,4-difluorophenoxy)carbonylamino]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 920.07 g/mol, XLogP of 6.69, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,15R)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-10-[[(3,4-difluorophenoxy)carbonylamino]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 25151889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).