[(8R,9R,12S,13R,14R,16S)-19,20,22-trifluoro-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate

C28H39F3N2O6 — CID 123578744

About [(8R,9R,12S,13R,14R,16S)-19,20,22-trifluoro-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate

[(8R,9R,12S,13R,14R,16S)-19,20,22-trifluoro-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (PubChem CID 123578744) has the molecular formula C28H39F3N2O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is [(8R,9R,12S,13R,14R,16S)-19,20,22-trifluoro-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(8R,9R,12S,13R,14R,16S)-19,20,22-trifluoro-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
• PubChem CID: 123578744
• Molecular Formula: C28H39F3N2O6
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.28
• IUPAC Name: [(8R,9R,12S,13R,14R,16S)-19,20,22-trifluoro-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
• SMILES: CC1=CCC[C@H](CO)[C@@H](OC(N)=O)C(C)=C[C@H](C)[C@@H](O)[C@@H](CO)C[C@H](C)Cc2c(F)c(F)cc(c2F)NC1=O
• InChI: InChI=1S/C28H39F3N2O6/c1-14-8-19(13-35)25(36)16(3)10-17(4)26(39-28(32)38)18(12-34)7-5-6-15(2)27(37)33-22-11-21(29)23(30)20(9-14)24(22)31/h6,10-11,14,16,18-19,25-26,34-36H,5,7-9,12-13H2,1-4H3,(H2,32,38)(H,33,37)/t14-,16-,18+,19+,25+,26-/m0/s1
• InChIKey: LKDBOXDTQHMMQM-CDQVNTJISA-N
• XLogP: 3.98
• TPSA: 142.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,12S,13R,14R,16S)-19,20,22-trifluoro-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The IUPAC name of [(8R,9R,12S,13R,14R,16S)-19,20,22-trifluoro-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (CID 123578744) is [(8R,9R,12S,13R,14R,16S)-19,20,22-trifluoro-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate.

What is the SMILES notation for [(8R,9R,12S,13R,14R,16S)-19,20,22-trifluoro-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The canonical SMILES for [(8R,9R,12S,13R,14R,16S)-19,20,22-trifluoro-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is CC1=CCC[C@H](CO)[C@@H](OC(N)=O)C(C)=C[C@H](C)[C@@H](O)[C@@H](CO)C[C@H](C)Cc2c(F)c(F)cc(c2F)NC1=O.

What is the InChIKey of [(8R,9R,12S,13R,14R,16S)-19,20,22-trifluoro-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The InChIKey is LKDBOXDTQHMMQM-CDQVNTJISA-N. The full InChI is InChI=1S/C28H39F3N2O6/c1-14-8-19(13-35)25(36)16(3)10-17(4)26(39-28(32)38)18(12-34)7-5-6-15(2)27(37)33-22-11-21(29)23(30)20(9-14)24(22)31/h6,10-11,14,16,18-19,25-26,34-36H,5,7-9,12-13H2,1-4H3,(H2,32,38)(H,33,37)/t14-,16-,18+,19+,25+,26-/m0/s1.

What are the key properties of [(8R,9R,12S,13R,14R,16S)-19,20,22-trifluoro-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

[(8R,9R,12S,13R,14R,16S)-19,20,22-trifluoro-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate has a molecular weight of 556.62 g/mol, XLogP of 3.98, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9R,12S,13R,14R,16S)-19,20,22-trifluoro-13-hydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is sourced from PubChem (CID 123578744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).