[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate

C28H39FN2O7 — CID 24992371

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate (PubChem CID 24992371) has the molecular formula C28H39FN2O7 and a molecular weight of 534.63 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate
• PubChem CID: 24992371
• Molecular Formula: C28H39FN2O7
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.27
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate
• SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(F)c(O)c(c2)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/C28H39FN2O7/c1-15-10-19-13-20(14-21(29)25(19)33)31-27(34)16(2)8-7-9-22(36-5)26(38-28(30)35)18(4)12-17(3)24(32)23(11-15)37-6/h7-9,12-15,17,22-24,26,32-33H,10-11H2,1-6H3,(H2,30,35)(H,31,34)/b9-7-,16-8+,18-12+/t15-,17+,22+,23+,24-,26+/m1/s1
• InChIKey: BHBLBCGMUIIPQZ-LCXCNHHZSA-N
• XLogP: 3.99
• TPSA: 140.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate (CID 24992371) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc(F)c(O)c(c2)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 [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate?

The InChIKey is BHBLBCGMUIIPQZ-LCXCNHHZSA-N. The full InChI is InChI=1S/C28H39FN2O7/c1-15-10-19-13-20(14-21(29)25(19)33)31-27(34)16(2)8-7-9-22(36-5)26(38-28(30)35)18(4)12-17(3)24(32)23(11-15)37-6/h7-9,12-15,17,22-24,26,32-33H,10-11H2,1-6H3,(H2,30,35)(H,31,34)/b9-7-,16-8+,18-12+/t15-,17+,22+,23+,24-,26+/m1/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate?

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate has a molecular weight of 534.63 g/mol, XLogP of 3.99, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl] carbamate is sourced from PubChem (CID 24992371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).