[(8S,9S,12S,13R,14S)-19-[(4-(18F)fluorobenzoyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate

C35H42FN3O9 — CID 91605446

About [(8S,9S,12S,13R,14S)-19-[(4-(18F)fluorobenzoyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate

[(8S,9S,12S,13R,14S)-19-[(4-(18F)fluorobenzoyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate (PubChem CID 91605446) has the molecular formula C35H42FN3O9 and a molecular weight of 666.73 g/mol. Its IUPAC name is [(8S,9S,12S,13R,14S)-19-[(4-(18F)fluorobenzoyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(8S,9S,12S,13R,14S)-19-[(4-(18F)fluorobenzoyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate
• PubChem CID: 91605446
• Molecular Formula: C35H42FN3O9
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.29
• IUPAC Name: [(8S,9S,12S,13R,14S)-19-[(4-(18F)fluorobenzoyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate
• SMILES: CO[C@H]1C=CC=C(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc([18F])cc3)c(c2O)C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O
• InChI: InChI=1S/C35H42FN3O9/c1-18-14-24-29(39-34(44)22-10-12-23(36)13-11-22)26(40)17-25(31(24)42)38-33(43)19(2)8-7-9-27(46-5)32(48-35(37)45)21(4)16-20(3)30(41)28(15-18)47-6/h7-14,16-17,20,27-28,30,32,40-42H,15H2,1-6H3,(H2,37,45)(H,38,43)(H,39,44)/t20-,27-,28-,30+,32-/m0/s1/i36-1
• InChIKey: MBDBJHHVTVUFNQ-TVAYOHRDSA-N
• XLogP: 5.17
• TPSA: 189.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,12S,13R,14S)-19-[(4-(18F)fluorobenzoyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

The IUPAC name of [(8S,9S,12S,13R,14S)-19-[(4-(18F)fluorobenzoyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate (CID 91605446) is [(8S,9S,12S,13R,14S)-19-[(4-(18F)fluorobenzoyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate.

What is the SMILES notation for [(8S,9S,12S,13R,14S)-19-[(4-(18F)fluorobenzoyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

The canonical SMILES for [(8S,9S,12S,13R,14S)-19-[(4-(18F)fluorobenzoyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate is CO[C@H]1C=CC=C(C)C(=O)Nc2cc(O)c(NC(=O)c3ccc([18F])cc3)c(c2O)C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O.

What is the InChIKey of [(8S,9S,12S,13R,14S)-19-[(4-(18F)fluorobenzoyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

The InChIKey is MBDBJHHVTVUFNQ-TVAYOHRDSA-N. The full InChI is InChI=1S/C35H42FN3O9/c1-18-14-24-29(39-34(44)22-10-12-23(36)13-11-22)26(40)17-25(31(24)42)38-33(43)19(2)8-7-9-27(46-5)32(48-35(37)45)21(4)16-20(3)30(41)28(15-18)47-6/h7-14,16-17,20,27-28,30,32,40-42H,15H2,1-6H3,(H2,37,45)(H,38,43)(H,39,44)/t20-,27-,28-,30+,32-/m0/s1/i36-1.

What are the key properties of [(8S,9S,12S,13R,14S)-19-[(4-(18F)fluorobenzoyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

[(8S,9S,12S,13R,14S)-19-[(4-(18F)fluorobenzoyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate has a molecular weight of 666.73 g/mol, XLogP of 5.17, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,12S,13R,14S)-19-[(4-(18F)fluorobenzoyl)amino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate is sourced from PubChem (CID 91605446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).