[(4E,8S,9R,10E,12S,13R,14S,16S,17R)-20-fluoro-8-formyl-13,17-dihydroxy-14-methoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate

C28H39FN2O7 — CID 89276084

About [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-20-fluoro-8-formyl-13,17-dihydroxy-14-methoxy-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,9R,10E,12S,13R,14S,16S,17R)-20-fluoro-8-formyl-13,17-dihydroxy-14-methoxy-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 89276084) has the molecular formula C28H39FN2O7 and a molecular weight of 534.63 g/mol. Its IUPAC name is [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-20-fluoro-8-formyl-13,17-dihydroxy-14-methoxy-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,9R,10E,12S,13R,14S,16S,17R)-20-fluoro-8-formyl-13,17-dihydroxy-14-methoxy-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: 89276084
• Molecular Formula: C28H39FN2O7
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.27
• IUPAC Name: [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-20-fluoro-8-formyl-13,17-dihydroxy-14-methoxy-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: CO[C@H]1C[C@H](C)[C@@H](O)c2cc(F)cc(c2)NC(=O)/C(C)=C/CC[C@H](C=O)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
• InChI: InChI=1S/C28H39FN2O7/c1-15-7-6-8-19(14-32)26(38-28(30)36)18(4)9-16(2)25(34)23(37-5)10-17(3)24(33)20-11-21(29)13-22(12-20)31-27(15)35/h7,9,11-14,16-17,19,23-26,33-34H,6,8,10H2,1-5H3,(H2,30,36)(H,31,35)/b15-7+,18-9+/t16-,17-,19+,23-,24+,25+,26-/m0/s1
• InChIKey: RPAZUCUKYCARBZ-LOGNUQJXSA-N
• XLogP: 3.80
• TPSA: 148.18 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	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-20-fluoro-8-formyl-13,17-dihydroxy-14-methoxy-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,9R,10E,12S,13R,14S,16S,17R)-20-fluoro-8-formyl-13,17-dihydroxy-14-methoxy-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 89276084) is [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-20-fluoro-8-formyl-13,17-dihydroxy-14-methoxy-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,9R,10E,12S,13R,14S,16S,17R)-20-fluoro-8-formyl-13,17-dihydroxy-14-methoxy-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,9R,10E,12S,13R,14S,16S,17R)-20-fluoro-8-formyl-13,17-dihydroxy-14-methoxy-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 CO[C@H]1C[C@H](C)[C@@H](O)c2cc(F)cc(c2)NC(=O)/C(C)=C/CC[C@H](C=O)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O.

What is the InChIKey of [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-20-fluoro-8-formyl-13,17-dihydroxy-14-methoxy-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 RPAZUCUKYCARBZ-LOGNUQJXSA-N. The full InChI is InChI=1S/C28H39FN2O7/c1-15-7-6-8-19(14-32)26(38-28(30)36)18(4)9-16(2)25(34)23(37-5)10-17(3)24(33)20-11-21(29)13-22(12-20)31-27(15)35/h7,9,11-14,16-17,19,23-26,33-34H,6,8,10H2,1-5H3,(H2,30,36)(H,31,35)/b15-7+,18-9+/t16-,17-,19+,23-,24+,25+,26-/m0/s1.

What are the key properties of [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-20-fluoro-8-formyl-13,17-dihydroxy-14-methoxy-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,9R,10E,12S,13R,14S,16S,17R)-20-fluoro-8-formyl-13,17-dihydroxy-14-methoxy-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 534.63 g/mol, XLogP of 3.80, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8S,9R,10E,12S,13R,14S,16S,17R)-20-fluoro-8-formyl-13,17-dihydroxy-14-methoxy-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 89276084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).