fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate

C32H38F3NO4 — CID 71494417

About fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate

fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate (PubChem CID 71494417) has the molecular formula C32H38F3NO4 and a molecular weight of 557.65 g/mol. Its IUPAC name is fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate.

Molecular Properties

• Compound Name: fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
• PubChem CID: 71494417
• Molecular Formula: C32H38F3NO4
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.28
• IUPAC Name: fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(CCCc5ccccc5)C[C@]4(C(=O)OCF)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C32H38F3NO4/c1-29-11-10-22(37)14-25(29)26(34)15-24-23-13-21-17-36(12-6-9-20-7-4-3-5-8-20)18-31(21,28(39)40-19-33)30(23,2)16-27(38)32(24,29)35/h3-5,7-8,10-11,14,21,23-24,26-27,38H,6,9,12-13,15-19H2,1-2H3/t21-,23-,24-,26-,27-,29-,30-,31-,32-/m0/s1
• InChIKey: HDCNWMKCCYLQKG-AOORTCNMSA-N
• XLogP: 4.94
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?

The IUPAC name of fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate (CID 71494417) is fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate.

What is the SMILES notation for fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?

The canonical SMILES for fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(CCCc5ccccc5)C[C@]4(C(=O)OCF)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?

The InChIKey is HDCNWMKCCYLQKG-AOORTCNMSA-N. The full InChI is InChI=1S/C32H38F3NO4/c1-29-11-10-22(37)14-25(29)26(34)15-24-23-13-21-17-36(12-6-9-20-7-4-3-5-8-20)18-31(21,28(39)40-19-33)30(23,2)16-27(38)32(24,29)35/h3-5,7-8,10-11,14,21,23-24,26-27,38H,6,9,12-13,15-19H2,1-2H3/t21-,23-,24-,26-,27-,29-,30-,31-,32-/m0/s1.

What are the key properties of fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate?

fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate has a molecular weight of 557.65 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate is sourced from PubChem (CID 71494417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).