S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1-benzylpyrrol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate

C33H35F3N2O4S — CID 90396642

About S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1-benzylpyrrol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate

S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1-benzylpyrrol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (PubChem CID 90396642) has the molecular formula C33H35F3N2O4S and a molecular weight of 612.71 g/mol. Its IUPAC name is S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1-benzylpyrrol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.

Molecular Properties

• Compound Name: S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1-benzylpyrrol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• PubChem CID: 90396642
• Molecular Formula: C33H35F3N2O4S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.23
• IUPAC Name: S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1-benzylpyrrol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5cccn5Cc5ccccc5)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C33H35F3N2O4S/c1-30-11-10-22(39)14-25(30)26(35)15-24-23-13-21-18-38(28-9-6-12-37(28)17-20-7-4-3-5-8-20)42-33(21,29(41)43-19-34)31(23,2)16-27(40)32(24,30)36/h3-12,14,21,23-24,26-27,40H,13,15-19H2,1-2H3/t21-,23-,24-,26-,27-,30-,31-,32-,33-/m0/s1
• InChIKey: BHOCSYFFSHDWMU-PEANPHOASA-N
• XLogP: 5.76
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1-benzylpyrrol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The IUPAC name of S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1-benzylpyrrol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (CID 90396642) is S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1-benzylpyrrol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.

What is the SMILES notation for S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1-benzylpyrrol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The canonical SMILES for S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1-benzylpyrrol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5cccn5Cc5ccccc5)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1-benzylpyrrol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The InChIKey is BHOCSYFFSHDWMU-PEANPHOASA-N. The full InChI is InChI=1S/C33H35F3N2O4S/c1-30-11-10-22(39)14-25(30)26(35)15-24-23-13-21-18-38(28-9-6-12-37(28)17-20-7-4-3-5-8-20)42-33(21,29(41)43-19-34)31(23,2)16-27(40)32(24,30)36/h3-12,14,21,23-24,26-27,40H,13,15-19H2,1-2H3/t21-,23-,24-,26-,27-,30-,31-,32-,33-/m0/s1.

What are the key properties of S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1-benzylpyrrol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1-benzylpyrrol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate has a molecular weight of 612.71 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1-benzylpyrrol-2-yl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is sourced from PubChem (CID 90396642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).