methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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

C53H65F2N5O8 — CID 42602385

About methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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 42602385) has the molecular formula C53H65F2N5O8 and a molecular weight of 938.13 g/mol. Its IUPAC name is methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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: 42602385
• Molecular Formula: C53H65F2N5O8
• Molecular Weight: 938.13 g/mol
• Exact Mass: 937.48
• IUPAC Name: methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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)CC7CC(C(C)(F)F)CN(CCc8c6[nH]c6ccc(C#CCN9CCCC9)cc86)C7)c(OC)cc5N(C)C4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)C32
• InChI: InChI=1S/C53H65F2N5O8/c1-8-50-17-12-22-60-24-18-51(44(50)60)38-27-39(42(65-5)28-41(38)57(4)45(51)53(64,48(63)67-7)46(50)68-32(2)61)52(47(62)66-6)29-34-25-35(49(3,54)55)31-59(30-34)23-16-36-37-26-33(14-15-40(37)56-43(36)52)13-11-21-58-19-9-10-20-58/h12,14-15,17,26-28,34-35,44-46,56,64H,8-10,16,18-25,29-31H2,1-7H3/t34?,35?,44?,45?,46-,50-,51-,52+,53+/m1/s1
• InChIKey: IUAMMLXASUMYNC-KFVQRGRISA-N
• XLogP: 5.57
• TPSA: 137.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.13
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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 42602385) is methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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)CC7CC(C(C)(F)F)CN(CCc8c6[nH]c6ccc(C#CCN9CCCC9)cc86)C7)c(OC)cc5N(C)C4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)C32.

What is the InChIKey of methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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 IUAMMLXASUMYNC-KFVQRGRISA-N. The full InChI is InChI=1S/C53H65F2N5O8/c1-8-50-17-12-22-60-24-18-51(44(50)60)38-27-39(42(65-5)28-41(38)57(4)45(51)53(64,48(63)67-7)46(50)68-32(2)61)52(47(62)66-6)29-34-25-35(49(3,54)55)31-59(30-34)23-16-36-37-26-33(14-15-40(37)56-43(36)52)13-11-21-58-19-9-10-20-58/h12,14-15,17,26-28,34-35,44-46,56,64H,8-10,16,18-25,29-31H2,1-7H3/t34?,35?,44?,45?,46-,50-,51-,52+,53+/m1/s1.

What are the key properties of methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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 938.13 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)-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 42602385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).