S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate

C30H34F3NO4S — CID 134305189

About S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-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,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (PubChem CID 134305189) has the molecular formula C30H34F3NO4S and a molecular weight of 561.67 g/mol. Its IUPAC name is S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-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,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• PubChem CID: 134305189
• Molecular Formula: C30H34F3NO4S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.22
• IUPAC Name: S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• SMILES: Cc1cccc(CN2C[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)CC4(C)[C@]3(C(=O)SCF)O2)c1
• InChI: InChI=1S/C30H34F3NO4S/c1-17-5-4-6-18(9-17)14-34-15-19-10-21-22-12-24(32)23-11-20(35)7-8-27(23,2)29(22,33)25(36)13-28(21,3)30(19,38-34)26(37)39-16-31/h4-9,11,19,21-22,24-25,36H,10,12-16H2,1-3H3/t19-,21-,22-,24-,25-,27-,28?,29-,30-/m0/s1
• InChIKey: ZMMNYPGMFBSICC-JWOMXEKFSA-N
• XLogP: 5.21
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-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,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (CID 134305189) is S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-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,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-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,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is Cc1cccc(CN2C[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)CC4(C)[C@]3(C(=O)SCF)O2)c1.

What is the InChIKey of S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The InChIKey is ZMMNYPGMFBSICC-JWOMXEKFSA-N. The full InChI is InChI=1S/C30H34F3NO4S/c1-17-5-4-6-18(9-17)14-34-15-19-10-21-22-12-24(32)23-11-20(35)7-8-27(23,2)29(22,33)25(36)13-28(21,3)30(19,38-34)26(37)39-16-31/h4-9,11,19,21-22,24-25,36H,10,12-16H2,1-3H3/t19-,21-,22-,24-,25-,27-,28?,29-,30-/m0/s1.

What are the key properties of S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-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,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-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 561.67 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-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 134305189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).