[(8R,9R,12S,13R,14R,16S)-19-fluoro-13,20-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

C28H41FN2O7 — CID 123856483

About [(8R,9R,12S,13R,14R,16S)-19-fluoro-13,20-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)-19-fluoro-13,20-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 123856483) has the molecular formula C28H41FN2O7 and a molecular weight of 536.64 g/mol. Its IUPAC name is [(8R,9R,12S,13R,14R,16S)-19-fluoro-13,20-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)-19-fluoro-13,20-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: 123856483
• Molecular Formula: C28H41FN2O7
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.29
• IUPAC Name: [(8R,9R,12S,13R,14R,16S)-19-fluoro-13,20-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)Cc2cc(cc(O)c2F)NC1=O
• InChI: InChI=1S/C28H41FN2O7/c1-15-8-20-11-22(12-23(34)24(20)29)31-27(36)16(2)6-5-7-19(13-32)26(38-28(30)37)18(4)10-17(3)25(35)21(9-15)14-33/h6,10-12,15,17,19,21,25-26,32-35H,5,7-9,13-14H2,1-4H3,(H2,30,37)(H,31,36)/t15-,17+,19-,21-,25-,26+/m1/s1
• InChIKey: UHBARVFQZZCZNU-KHLZSFBQSA-N
• XLogP: 3.40
• TPSA: 162.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	3.40
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)-19-fluoro-13,20-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)-19-fluoro-13,20-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 123856483) is [(8R,9R,12S,13R,14R,16S)-19-fluoro-13,20-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)-19-fluoro-13,20-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)-19-fluoro-13,20-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)Cc2cc(cc(O)c2F)NC1=O.

What is the InChIKey of [(8R,9R,12S,13R,14R,16S)-19-fluoro-13,20-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 UHBARVFQZZCZNU-KHLZSFBQSA-N. The full InChI is InChI=1S/C28H41FN2O7/c1-15-8-20-11-22(12-23(34)24(20)29)31-27(36)16(2)6-5-7-19(13-32)26(38-28(30)37)18(4)10-17(3)25(35)21(9-15)14-33/h6,10-12,15,17,19,21,25-26,32-35H,5,7-9,13-14H2,1-4H3,(H2,30,37)(H,31,36)/t15-,17+,19-,21-,25-,26+/m1/s1.

What are the key properties of [(8R,9R,12S,13R,14R,16S)-19-fluoro-13,20-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)-19-fluoro-13,20-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 536.64 g/mol, XLogP of 3.40, 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)-19-fluoro-13,20-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 123856483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).