[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate

C137H170B3ClF6I2N22O24 — CID 164966808

About [(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate

[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate (PubChem CID 164966808) has the molecular formula C137H170B3ClF6I2N22O24 and a molecular weight of 2944.68 g/mol. Its IUPAC name is [(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate.

Molecular Properties

• Compound Name: [(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate
• PubChem CID: 164966808
• Molecular Formula: C137H170B3ClF6I2N22O24
• Molecular Weight: 2944.68 g/mol
• Exact Mass: 2943.07
• IUPAC Name: [(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate
• SMILES: Cc1cc(C)n2c1C=C1C=CC(CCC(=O)CCCCn3cc(CN4C(=O)C5CC=C([C@@H]6C[C@@H](OC(=O)CI)[C@]7(C)[C@H](C)CC[C@]8(C[C@H](O)C(=O)[C@]87O)[C@H]6C)CC5C4=O)nn3)=[N+]1[B-]2(F)F.Cc1cc(C)n2c1C=C1C=CC(CCC(=O)CCCCn3cc(Cn4c(=O)n5n(c4=O)CC([C@@H]4C[C@@H](OC(=O)CCl)[C@]6(C)[C@H](C)CC[C@]7(C[C@H](O)C(=O)[C@]76O)[C@H]4C)=CC5)nn3)=[N+]1[B-]2(F)F.Cc1cc(C)n2c1C=C1C=CC(CCC(=O)CCCCn3cc(Cn4c(=O)n5n(c4=O)CC([C@@H]4C[C@@H](OC(=O)CI)[C@]6(C)[C@H](C)CC[C@]7(C[C@H](O)C(=O)[C@]76O)[C@H]4C)=CC5)nn3)=[N+]1[B-]2(F)F
• InChI: InChI=1S/C47H58BF2IN6O8.C45H56BClF2N8O8.C45H56BF2IN8O8/c1-26-18-28(3)56-38(26)20-33-11-10-32(57(33)48(56,49)50)12-13-34(58)8-6-7-17-54-24-31(52-53-54)25-55-43(62)35-14-9-30(19-37(35)44(55)63)36-21-40(65-41(60)23-51)45(5)27(2)15-16-46(29(36)4)22-39(59)42(61)47(45,46)64;1-26-18-28(3)56-36(26)19-33-10-9-32(57(33)46(56,48)49)11-12-34(58)8-6-7-16-52-24-31(50-51-52)25-53-41(62)54-17-14-30(23-55(54)42(53)63)35-20-38(65-39(60)22-47)43(5)27(2)13-15-44(29(35)4)21-37(59)40(61)45(43,44)64;1-26-18-28(3)56-36(26)19-33-10-9-32(57(33)46(56,47)48)11-12-34(58)8-6-7-16-52-24-31(50-51-52)25-53-41(62)54-17-14-30(23-55(54)42(53)63)35-20-38(65-39(60)22-49)43(5)27(2)13-15-44(29(35)4)21-37(59)40(61)45(43,44)64/h9-11,18,20,24,27,29,35-37,39-40,59,64H,6-8,12-17,19,21-23,25H2,1-5H3;2*9-10,14,18-19,24,27,29,35,37-38,59,64H,6-8,11-13,15-17,20-23,25H2,1-5H3/t27-,29+,35?,36-,37?,39+,40-,45+,46+,47-;2*27-,29+,35-,37+,38-,43+,44+,45-/m111/s1
• InChIKey: COYJZPWBSCNCDM-IWVBTYAXSA-N
• XLogP: 13.87
• TPSA: 553.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 39
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2944.68
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate?

The IUPAC name of [(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate (CID 164966808) is [(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate.

What is the SMILES notation for [(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate?

The canonical SMILES for [(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)CCCCn3cc(CN4C(=O)C5CC=C([C@@H]6C[C@@H](OC(=O)CI)[C@]7(C)[C@H](C)CC[C@]8(C[C@H](O)C(=O)[C@]87O)[C@H]6C)CC5C4=O)nn3)=[N+]1[B-]2(F)F.Cc1cc(C)n2c1C=C1C=CC(CCC(=O)CCCCn3cc(Cn4c(=O)n5n(c4=O)CC([C@@H]4C[C@@H](OC(=O)CCl)[C@]6(C)[C@H](C)CC[C@]7(C[C@H](O)C(=O)[C@]76O)[C@H]4C)=CC5)nn3)=[N+]1[B-]2(F)F.Cc1cc(C)n2c1C=C1C=CC(CCC(=O)CCCCn3cc(Cn4c(=O)n5n(c4=O)CC([C@@H]4C[C@@H](OC(=O)CI)[C@]6(C)[C@H](C)CC[C@]7(C[C@H](O)C(=O)[C@]76O)[C@H]4C)=CC5)nn3)=[N+]1[B-]2(F)F.

What is the InChIKey of [(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate?

The InChIKey is COYJZPWBSCNCDM-IWVBTYAXSA-N. The full InChI is InChI=1S/C47H58BF2IN6O8.C45H56BClF2N8O8.C45H56BF2IN8O8/c1-26-18-28(3)56-38(26)20-33-11-10-32(57(33)48(56,49)50)12-13-34(58)8-6-7-17-54-24-31(52-53-54)25-55-43(62)35-14-9-30(19-37(35)44(55)63)36-21-40(65-41(60)23-51)45(5)27(2)15-16-46(29(36)4)22-39(59)42(61)47(45,46)64;1-26-18-28(3)56-36(26)19-33-10-9-32(57(33)46(56,48)49)11-12-34(58)8-6-7-16-52-24-31(50-51-52)25-53-41(62)54-17-14-30(23-55(54)42(53)63)35-20-38(65-39(60)22-47)43(5)27(2)13-15-44(29(35)4)21-37(59)40(61)45(43,44)64;1-26-18-28(3)56-36(26)19-33-10-9-32(57(33)46(56,47)48)11-12-34(58)8-6-7-16-52-24-31(50-51-52)25-53-41(62)54-17-14-30(23-55(54)42(53)63)35-20-38(65-39(60)22-49)43(5)27(2)13-15-44(29(35)4)21-37(59)40(61)45(43,44)64/h9-11,18,20,24,27,29,35-37,39-40,59,64H,6-8,12-17,19,21-23,25H2,1-5H3;2*9-10,14,18-19,24,27,29,35,37-38,59,64H,6-8,11-13,15-17,20-23,25H2,1-5H3/t27-,29+,35?,36-,37?,39+,40-,45+,46+,47-;2*27-,29+,35-,37+,38-,43+,44+,45-/m111/s1.

What are the key properties of [(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate?

[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate has a molecular weight of 2944.68 g/mol, XLogP of 13.87, 39 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-5-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-chloroacetate;[(1S,3S,5S,6S,7R,9R,10S,13R)-9-[2-[[1-[7-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-5-oxoheptyl]triazol-4-yl]methyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-6-yl]-3,5-dihydroxy-6,10,13-trimethyl-4-oxo-7-tricyclo[4.4.3.01,5]tridecanyl] 2-iodoacetate is sourced from PubChem (CID 164966808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).