[(8S,9S,12S,13R,14S,16R)-19-[2-[2-[[(8S,9S,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]ethylsulfanyl]ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

C60H84N6O16S — CID 91454127

About [(8S,9S,12S,13R,14S,16R)-19-[2-[2-[[(8S,9S,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]ethylsulfanyl]ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

[(8S,9S,12S,13R,14S,16R)-19-[2-[2-[[(8S,9S,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]ethylsulfanyl]ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (PubChem CID 91454127) has the molecular formula C60H84N6O16S and a molecular weight of 1177.42 g/mol. Its IUPAC name is [(8S,9S,12S,13R,14S,16R)-19-[2-[2-[[(8S,9S,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]ethylsulfanyl]ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(8S,9S,12S,13R,14S,16R)-19-[2-[2-[[(8S,9S,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]ethylsulfanyl]ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 91454127
• Molecular Formula: C60H84N6O16S
• Molecular Weight: 1177.42 g/mol
• Exact Mass: 1176.57
• IUPAC Name: [(8S,9S,12S,13R,14S,16R)-19-[2-[2-[[(8S,9S,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]ethylsulfanyl]ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• SMILES: CO[C@H]1C=CC=C(C)C(=O)Nc2cc(O)c(/N=C\CSC/C=N/c3c(O)cc4c(O)c3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)N4)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O
• InChI: InChI=1S/C60H84N6O16S/c1-31-23-39-49(43(67)29-41(53(39)71)65-57(73)33(3)15-13-17-45(77-9)55(81-59(61)75)37(7)27-35(5)51(69)47(25-31)79-11)63-19-21-83-22-20-64-50-40-24-32(2)26-48(80-12)52(70)36(6)28-38(8)56(82-60(62)76)46(78-10)18-14-16-34(4)58(74)66-42(54(40)72)30-44(50)68/h13-20,27-32,35-36,45-48,51-52,55-56,67-72H,21-26H2,1-12H3,(H2,61,75)(H2,62,76)(H,65,73)(H,66,74)/b17-13?,18-14?,33-15?,34-16?,37-27?,38-28?,63-19-,64-20+/t31-,32-,35+,36+,45+,46+,47+,48+,51-,52-,55+,56+/m1/s1
• InChIKey: VKTUSODGBSNEDJ-CBVGVIAMSA-N
• XLogP: 8.27
• TPSA: 345.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1177.42
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,12S,13R,14S,16R)-19-[2-[2-[[(8S,9S,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]ethylsulfanyl]ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The IUPAC name of [(8S,9S,12S,13R,14S,16R)-19-[2-[2-[[(8S,9S,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]ethylsulfanyl]ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (CID 91454127) is [(8S,9S,12S,13R,14S,16R)-19-[2-[2-[[(8S,9S,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]ethylsulfanyl]ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

What is the SMILES notation for [(8S,9S,12S,13R,14S,16R)-19-[2-[2-[[(8S,9S,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]ethylsulfanyl]ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The canonical SMILES for [(8S,9S,12S,13R,14S,16R)-19-[2-[2-[[(8S,9S,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]ethylsulfanyl]ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is CO[C@H]1C=CC=C(C)C(=O)Nc2cc(O)c(/N=C\CSC/C=N/c3c(O)cc4c(O)c3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(N)=O)[C@@H](OC)C=CC=C(C)C(=O)N4)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O.

What is the InChIKey of [(8S,9S,12S,13R,14S,16R)-19-[2-[2-[[(8S,9S,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]ethylsulfanyl]ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The InChIKey is VKTUSODGBSNEDJ-CBVGVIAMSA-N. The full InChI is InChI=1S/C60H84N6O16S/c1-31-23-39-49(43(67)29-41(53(39)71)65-57(73)33(3)15-13-17-45(77-9)55(81-59(61)75)37(7)27-35(5)51(69)47(25-31)79-11)63-19-21-83-22-20-64-50-40-24-32(2)26-48(80-12)52(70)36(6)28-38(8)56(82-60(62)76)46(78-10)18-14-16-34(4)58(74)66-42(54(40)72)30-44(50)68/h13-20,27-32,35-36,45-48,51-52,55-56,67-72H,21-26H2,1-12H3,(H2,61,75)(H2,62,76)(H,65,73)(H,66,74)/b17-13?,18-14?,33-15?,34-16?,37-27?,38-28?,63-19-,64-20+/t31-,32-,35+,36+,45+,46+,47+,48+,51-,52-,55+,56+/m1/s1.

What are the key properties of [(8S,9S,12S,13R,14S,16R)-19-[2-[2-[[(8S,9S,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]ethylsulfanyl]ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

[(8S,9S,12S,13R,14S,16R)-19-[2-[2-[[(8S,9S,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]ethylsulfanyl]ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate has a molecular weight of 1177.42 g/mol, XLogP of 8.27, 12 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,12S,13R,14S,16R)-19-[2-[2-[[(8S,9S,12S,13R,14S,16R)-9-carbamoyloxy-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-19-yl]imino]ethylsulfanyl]ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is sourced from PubChem (CID 91454127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).