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

C30H42FN3O9 — CID 91492369

About [(8S,9S,12S,13R,14S,16R)-19-(2-fluoroethylideneamino)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-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-fluoroethylideneamino)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (PubChem CID 91492369) has the molecular formula C30H42FN3O9 and a molecular weight of 607.68 g/mol. Its IUPAC name is [(8S,9S,12S,13R,14S,16R)-19-(2-fluoroethylideneamino)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-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-fluoroethylideneamino)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 91492369
• Molecular Formula: C30H42FN3O9
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.29
• IUPAC Name: [(8S,9S,12S,13R,14S,16R)-19-(2-fluoroethylideneamino)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-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/CF)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(CO)[C@@H]1OC(N)=O
• InChI: InChI=1S/C30H42FN3O9/c1-16-11-20-25(33-10-9-31)22(36)14-21(27(20)38)34-29(39)17(2)7-6-8-23(41-4)28(43-30(32)40)19(15-35)13-18(3)26(37)24(12-16)42-5/h6-8,10,13-14,16,18,23-24,26,28,35-38H,9,11-12,15H2,1-5H3,(H2,32,40)(H,34,39)/b8-6?,17-7?,19-13?,33-10+/t16-,18+,23+,24+,26-,28+/m1/s1
• InChIKey: UJRNLJIEBWRLTE-QKXUEQHPSA-N
• XLogP: 3.20
• TPSA: 193.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,12S,13R,14S,16R)-19-(2-fluoroethylideneamino)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-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-fluoroethylideneamino)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (CID 91492369) is [(8S,9S,12S,13R,14S,16R)-19-(2-fluoroethylideneamino)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-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-fluoroethylideneamino)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-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-fluoroethylideneamino)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-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/CF)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(CO)[C@@H]1OC(N)=O.

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

The InChIKey is UJRNLJIEBWRLTE-QKXUEQHPSA-N. The full InChI is InChI=1S/C30H42FN3O9/c1-16-11-20-25(33-10-9-31)22(36)14-21(27(20)38)34-29(39)17(2)7-6-8-23(41-4)28(43-30(32)40)19(15-35)13-18(3)26(37)24(12-16)42-5/h6-8,10,13-14,16,18,23-24,26,28,35-38H,9,11-12,15H2,1-5H3,(H2,32,40)(H,34,39)/b8-6?,17-7?,19-13?,33-10+/t16-,18+,23+,24+,26-,28+/m1/s1.

What are the key properties of [(8S,9S,12S,13R,14S,16R)-19-(2-fluoroethylideneamino)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-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-fluoroethylideneamino)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-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 607.68 g/mol, XLogP of 3.20, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,12S,13R,14S,16R)-19-(2-fluoroethylideneamino)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-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 91492369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).