methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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

C47H60ClN4O9+ — CID 171381313

IUPACmethyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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
SMILESCC[C@]1(O)C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CC[N@+](CCl)(C2)C1
InChIInChI=1S/C47H60ClN4O9/c1-8-43(56)23-29-24-46(41(54)59-6,37-31(15-20-52(25-29,26-43)27-48)30-13-10-11-14-34(30)49-37)33-21-32-35(22-36(33)58-5)50(4)39-45(32)17-19-51-18-12-16-44(9-2,38(45)51)40(61-28(3)53)47(39,57)42(55)60-7/h10-14,16,21-22,29,38-40,49,56-57H,8-9,15,17-20,23-27H2,1-7H3/q+1/t29-,38+,39-,40-,43+,44-,45-,46+,47+,52+/m1/s1
InChIKeyGRVJPLGIVPFZAI-AIROREJMSA-N
MW860.47 g/mol
LogP4.70
Rot. Bonds8

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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 171381313) has the molecular formula C47H60ClN4O9+ and a molecular weight of 860.47 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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 Namemethyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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 CID171381313
Molecular FormulaC47H60ClN4O9+
Molecular Weight860.47 g/mol
Exact Mass859.40
IUPAC Namemethyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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
SMILESCC[C@]1(O)C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CC[N@+](CCl)(C2)C1
InChIInChI=1S/C47H60ClN4O9/c1-8-43(56)23-29-24-46(41(54)59-6,37-31(15-20-52(25-29,26-43)27-48)30-13-10-11-14-34(30)49-37)33-21-32-35(22-36(33)58-5)50(4)39-45(32)17-19-51-18-12-16-44(9-2,38(45)51)40(61-28(3)53)47(39,57)42(55)60-7/h10-14,16,21-22,29,38-40,49,56-57H,8-9,15,17-20,23-27H2,1-7H3/q+1/t29-,38+,39-,40-,43+,44-,45-,46+,47+,52+/m1/s1
InChIKeyGRVJPLGIVPFZAI-AIROREJMSA-N
XLogP4.70
TPSA150.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.47
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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 171381313) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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@]1(O)C[C@@H]2C[C@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)c3[nH]c4ccccc4c3CC[N@+](CCl)(C2)C1.
What is the InChIKey of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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 GRVJPLGIVPFZAI-AIROREJMSA-N. The full InChI is InChI=1S/C47H60ClN4O9/c1-8-43(56)23-29-24-46(41(54)59-6,37-31(15-20-52(25-29,26-43)27-48)30-13-10-11-14-34(30)49-37)33-21-32-35(22-36(33)58-5)50(4)39-45(32)17-19-51-18-12-16-44(9-2,38(45)51)40(61-28(3)53)47(39,57)42(55)60-7/h10-14,16,21-22,29,38-40,49,56-57H,8-9,15,17-20,23-27H2,1-7H3/q+1/t29-,38+,39-,40-,43+,44-,45-,46+,47+,52+/m1/s1.
What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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 860.47 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 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-[(1S,13S,15S,17S)-1-(chloromethyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-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 171381313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).