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

C29H43FN2O8 — CID 24985511

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

[(4E,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,22-dihydroxy-8,14,19-trimethoxy-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 24985511) has the molecular formula C29H43FN2O8 and a molecular weight of 566.67 g/mol. Its IUPAC name is [(4E,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,22-dihydroxy-8,14,19-trimethoxy-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: [(4E,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,22-dihydroxy-8,14,19-trimethoxy-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: 24985511
• Molecular Formula: C29H43FN2O8
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.30
• IUPAC Name: [(4E,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,22-dihydroxy-8,14,19-trimethoxy-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: COc1c(F)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)N2
• InChI: InChI=1S/C29H43FN2O8/c1-15-11-19-25(34)21(14-20(30)27(19)39-7)32-28(35)16(2)9-8-10-22(37-5)26(40-29(31)36)18(4)13-17(3)24(33)23(12-15)38-6/h9,13-15,17,22-24,26,33-34H,8,10-12H2,1-7H3,(H2,31,36)(H,32,35)/b16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
• InChIKey: SPYPZJJPIPOKOQ-UTWVXPODSA-N
• XLogP: 4.22
• TPSA: 149.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,22-dihydroxy-8,14,19-trimethoxy-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 [(4E,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,22-dihydroxy-8,14,19-trimethoxy-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 24985511) is [(4E,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,22-dihydroxy-8,14,19-trimethoxy-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 [(4E,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,22-dihydroxy-8,14,19-trimethoxy-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 [(4E,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,22-dihydroxy-8,14,19-trimethoxy-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 COc1c(F)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)N2.

What is the InChIKey of [(4E,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,22-dihydroxy-8,14,19-trimethoxy-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 SPYPZJJPIPOKOQ-UTWVXPODSA-N. The full InChI is InChI=1S/C29H43FN2O8/c1-15-11-19-25(34)21(14-20(30)27(19)39-7)32-28(35)16(2)9-8-10-22(37-5)26(40-29(31)36)18(4)13-17(3)24(33)23(12-15)38-6/h9,13-15,17,22-24,26,33-34H,8,10-12H2,1-7H3,(H2,31,36)(H,32,35)/b16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1.

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

[(4E,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,22-dihydroxy-8,14,19-trimethoxy-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 566.67 g/mol, XLogP of 4.22, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,22-dihydroxy-8,14,19-trimethoxy-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 24985511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).