[(8S,9S,12S,13R,14S,16R)-13,20,22-trihydroxy-19-(2-iodoethylideneamino)-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

C30H42IN3O8 — CID 91493112

About [(8S,9S,12S,13R,14S,16R)-13,20,22-trihydroxy-19-(2-iodoethylideneamino)-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)-13,20,22-trihydroxy-19-(2-iodoethylideneamino)-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 91493112) has the molecular formula C30H42IN3O8 and a molecular weight of 699.58 g/mol. Its IUPAC name is [(8S,9S,12S,13R,14S,16R)-13,20,22-trihydroxy-19-(2-iodoethylideneamino)-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)-13,20,22-trihydroxy-19-(2-iodoethylideneamino)-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: 91493112
• Molecular Formula: C30H42IN3O8
• Molecular Weight: 699.58 g/mol
• Exact Mass: 699.20
• IUPAC Name: [(8S,9S,12S,13R,14S,16R)-13,20,22-trihydroxy-19-(2-iodoethylideneamino)-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/CI)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/C30H42IN3O8/c1-16-12-20-25(33-11-10-31)22(35)15-21(27(20)37)34-29(38)17(2)8-7-9-23(40-5)28(42-30(32)39)19(4)14-18(3)26(36)24(13-16)41-6/h7-9,11,14-16,18,23-24,26,28,35-37H,10,12-13H2,1-6H3,(H2,32,39)(H,34,38)/b9-7?,17-8?,19-14?,33-11+/t16-,18+,23+,24+,26-,28+/m1/s1
• InChIKey: WBKMNQSIDJCVOZ-SJOUCKCRSA-N
• XLogP: 4.70
• TPSA: 172.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.58
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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)-13,20,22-trihydroxy-19-(2-iodoethylideneamino)-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)-13,20,22-trihydroxy-19-(2-iodoethylideneamino)-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 91493112) is [(8S,9S,12S,13R,14S,16R)-13,20,22-trihydroxy-19-(2-iodoethylideneamino)-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)-13,20,22-trihydroxy-19-(2-iodoethylideneamino)-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)-13,20,22-trihydroxy-19-(2-iodoethylideneamino)-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/CI)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)-13,20,22-trihydroxy-19-(2-iodoethylideneamino)-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 WBKMNQSIDJCVOZ-SJOUCKCRSA-N. The full InChI is InChI=1S/C30H42IN3O8/c1-16-12-20-25(33-11-10-31)22(35)15-21(27(20)37)34-29(38)17(2)8-7-9-23(40-5)28(42-30(32)39)19(4)14-18(3)26(36)24(13-16)41-6/h7-9,11,14-16,18,23-24,26,28,35-37H,10,12-13H2,1-6H3,(H2,32,39)(H,34,38)/b9-7?,17-8?,19-14?,33-11+/t16-,18+,23+,24+,26-,28+/m1/s1.

What are the key properties of [(8S,9S,12S,13R,14S,16R)-13,20,22-trihydroxy-19-(2-iodoethylideneamino)-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)-13,20,22-trihydroxy-19-(2-iodoethylideneamino)-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 699.58 g/mol, XLogP of 4.70, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,12S,13R,14S,16R)-13,20,22-trihydroxy-19-(2-iodoethylideneamino)-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 91493112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).