[(8R,9R,12S,13R,14R,16S,17R)-19,20-difluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate

C28H40F2N2O7 — CID 123308874

About [(8R,9R,12S,13R,14R,16S,17R)-19,20-difluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate

[(8R,9R,12S,13R,14R,16S,17R)-19,20-difluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate (PubChem CID 123308874) has the molecular formula C28H40F2N2O7 and a molecular weight of 554.63 g/mol. Its IUPAC name is [(8R,9R,12S,13R,14R,16S,17R)-19,20-difluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(8R,9R,12S,13R,14R,16S,17R)-19,20-difluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
• PubChem CID: 123308874
• Molecular Formula: C28H40F2N2O7
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.28
• IUPAC Name: [(8R,9R,12S,13R,14R,16S,17R)-19,20-difluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-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)[C@@H](O)c2cc(cc(F)c2F)NC1=O
• InChI: InChI=1S/C28H40F2N2O7/c1-14-6-5-7-18(12-33)26(39-28(31)38)17(4)8-15(2)24(35)19(13-34)9-16(3)25(36)21-10-20(32-27(14)37)11-22(29)23(21)30/h6,8,10-11,15-16,18-19,24-26,33-36H,5,7,9,12-13H2,1-4H3,(H2,31,38)(H,32,37)/t15-,16-,18+,19+,24+,25+,26-/m0/s1
• InChIKey: WIQZKPBRHDDVEP-IFOFGGTCSA-N
• XLogP: 3.33
• TPSA: 162.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,12S,13R,14R,16S,17R)-19,20-difluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?

The IUPAC name of [(8R,9R,12S,13R,14R,16S,17R)-19,20-difluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate (CID 123308874) is [(8R,9R,12S,13R,14R,16S,17R)-19,20-difluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate.

What is the SMILES notation for [(8R,9R,12S,13R,14R,16S,17R)-19,20-difluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?

The canonical SMILES for [(8R,9R,12S,13R,14R,16S,17R)-19,20-difluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-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)[C@@H](O)c2cc(cc(F)c2F)NC1=O.

What is the InChIKey of [(8R,9R,12S,13R,14R,16S,17R)-19,20-difluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?

The InChIKey is WIQZKPBRHDDVEP-IFOFGGTCSA-N. The full InChI is InChI=1S/C28H40F2N2O7/c1-14-6-5-7-18(12-33)26(39-28(31)38)17(4)8-15(2)24(35)19(13-34)9-16(3)25(36)21-10-20(32-27(14)37)11-22(29)23(21)30/h6,8,10-11,15-16,18-19,24-26,33-36H,5,7,9,12-13H2,1-4H3,(H2,31,38)(H,32,37)/t15-,16-,18+,19+,24+,25+,26-/m0/s1.

What are the key properties of [(8R,9R,12S,13R,14R,16S,17R)-19,20-difluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?

[(8R,9R,12S,13R,14R,16S,17R)-19,20-difluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate has a molecular weight of 554.63 g/mol, XLogP of 3.33, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9R,12S,13R,14R,16S,17R)-19,20-difluoro-13,17-dihydroxy-8,14-bis(hydroxymethyl)-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate is sourced from PubChem (CID 123308874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).