[9-[14-(2-carbonochloridoyloxyethyldisulfanyl)-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;[9-[14-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate

C114H149ClN8O22S4 — CID 157426494

About [9-[14-(2-carbonochloridoyloxyethyldisulfanyl)-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;[9-[14-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate

[9-[14-(2-carbonochloridoyloxyethyldisulfanyl)-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;[9-[14-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate (PubChem CID 157426494) has the molecular formula C114H149ClN8O22S4 and a molecular weight of 2147.20 g/mol. Its IUPAC name is [9-[14-(2-carbonochloridoyloxyethyldisulfanyl)-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;[9-[14-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate.

Molecular Properties

• Compound Name: [9-[14-(2-carbonochloridoyloxyethyldisulfanyl)-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;[9-[14-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate
• PubChem CID: 157426494
• Molecular Formula: C114H149ClN8O22S4
• Molecular Weight: 2147.20 g/mol
• Exact Mass: 2144.94
• IUPAC Name: [9-[14-(2-carbonochloridoyloxyethyldisulfanyl)-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;[9-[14-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate
• SMILES: CNCCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4.COc1cc2c(=O)n(CCN(C)C(=O)OCCSSCCC(=O)CCCCCCCCCCCN3C4CCCC3CC(OC(=O)Cc3cc(C)ccc3CO)C4)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.Cc1ccc(CO)c(CC(=O)OC2CC3CCCC(C2)N3CCCCCCCCCCCC(=O)CCSSCCOC(=O)Cl)c1
• InChI: InChI=1S/C57H74N4O11S2.C35H54ClNO6S2.C22H21N3O5/c1-38-18-19-39(36-62)40(27-38)28-54(64)72-44-29-41-15-14-16-42(30-44)60(41)21-13-11-9-7-5-6-8-10-12-17-43(63)20-25-73-74-26-24-69-57(66)59(2)22-23-61-55-47-33-52-53(71-37-70-52)34-49(47)58-35-48(55)45-31-50(67-3)51(68-4)32-46(45)56(61)65;1-27-15-16-28(26-38)29(22-27)23-34(40)43-33-24-30-12-11-13-31(25-33)37(30)18-10-8-6-4-2-3-5-7-9-14-32(39)17-20-44-45-21-19-42-35(36)41;1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26/h18-19,27,31-35,41-42,44,62H,5-17,20-26,28-30,36-37H2,1-4H3;15-16,22,30-31,33,38H,2-14,17-21,23-26H2,1H3;6-10,23H,4-5,11H2,1-3H3
• InChIKey: BQADJVNXAUDARL-UHFFFAOYSA-N
• XLogP: 21.97
• TPSA: 345.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 56
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.20
LogP ≤ 5	21.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[14-(2-carbonochloridoyloxyethyldisulfanyl)-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;[9-[14-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate?

The IUPAC name of [9-[14-(2-carbonochloridoyloxyethyldisulfanyl)-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;[9-[14-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate (CID 157426494) is [9-[14-(2-carbonochloridoyloxyethyldisulfanyl)-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;[9-[14-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate.

What is the SMILES notation for [9-[14-(2-carbonochloridoyloxyethyldisulfanyl)-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;[9-[14-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate?

The canonical SMILES for [9-[14-(2-carbonochloridoyloxyethyldisulfanyl)-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;[9-[14-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate is CNCCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4.COc1cc2c(=O)n(CCN(C)C(=O)OCCSSCCC(=O)CCCCCCCCCCCN3C4CCCC3CC(OC(=O)Cc3cc(C)ccc3CO)C4)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.Cc1ccc(CO)c(CC(=O)OC2CC3CCCC(C2)N3CCCCCCCCCCCC(=O)CCSSCCOC(=O)Cl)c1.

What is the InChIKey of [9-[14-(2-carbonochloridoyloxyethyldisulfanyl)-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;[9-[14-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate?

The InChIKey is BQADJVNXAUDARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H74N4O11S2.C35H54ClNO6S2.C22H21N3O5/c1-38-18-19-39(36-62)40(27-38)28-54(64)72-44-29-41-15-14-16-42(30-44)60(41)21-13-11-9-7-5-6-8-10-12-17-43(63)20-25-73-74-26-24-69-57(66)59(2)22-23-61-55-47-33-52-53(71-37-70-52)34-49(47)58-35-48(55)45-31-50(67-3)51(68-4)32-46(45)56(61)65;1-27-15-16-28(26-38)29(22-27)23-34(40)43-33-24-30-12-11-13-31(25-33)37(30)18-10-8-6-4-2-3-5-7-9-14-32(39)17-20-44-45-21-19-42-35(36)41;1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26/h18-19,27,31-35,41-42,44,62H,5-17,20-26,28-30,36-37H2,1-4H3;15-16,22,30-31,33,38H,2-14,17-21,23-26H2,1H3;6-10,23H,4-5,11H2,1-3H3.

What are the key properties of [9-[14-(2-carbonochloridoyloxyethyldisulfanyl)-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;[9-[14-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate?

[9-[14-(2-carbonochloridoyloxyethyldisulfanyl)-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;[9-[14-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate has a molecular weight of 2147.20 g/mol, XLogP of 21.97, 56 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[14-(2-carbonochloridoyloxyethyldisulfanyl)-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate;16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one;[9-[14-[2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylcarbamoyl]oxyethyldisulfanyl]-12-oxotetradecyl]-9-azabicyclo[3.3.1]nonan-3-yl] 2-[2-(hydroxymethyl)-5-methylphenyl]acetate is sourced from PubChem (CID 157426494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).