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

C28H38F3NO4S — CID 134305174

About S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3S)-2-methylpentan-3-yl]-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-[(3S)-2-methylpentan-3-yl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (PubChem CID 134305174) has the molecular formula C28H38F3NO4S and a molecular weight of 541.68 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-[(3S)-2-methylpentan-3-yl]-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-[(3S)-2-methylpentan-3-yl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• PubChem CID: 134305174
• Molecular Formula: C28H38F3NO4S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.25
• IUPAC Name: S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3S)-2-methylpentan-3-yl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• SMILES: CC[C@@H](C(C)C)N1C[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)CC3(C)[C@]2(C(=O)SCF)O1
• InChI: InChI=1S/C28H38F3NO4S/c1-6-22(15(2)3)32-13-16-9-18-19-11-21(30)20-10-17(33)7-8-25(20,4)27(19,31)23(34)12-26(18,5)28(16,36-32)24(35)37-14-29/h7-8,10,15-16,18-19,21-23,34H,6,9,11-14H2,1-5H3/t16-,18-,19-,21-,22-,23-,25-,26?,27-,28-/m0/s1
• InChIKey: BSYKRAHAGOADST-LOILNVRHSA-N
• XLogP: 5.14
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	5.14
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-[(3S)-2-methylpentan-3-yl]-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-[(3S)-2-methylpentan-3-yl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (CID 134305174) is S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3S)-2-methylpentan-3-yl]-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-[(3S)-2-methylpentan-3-yl]-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-[(3S)-2-methylpentan-3-yl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is CC[C@@H](C(C)C)N1C[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)CC3(C)[C@]2(C(=O)SCF)O1.

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

The InChIKey is BSYKRAHAGOADST-LOILNVRHSA-N. The full InChI is InChI=1S/C28H38F3NO4S/c1-6-22(15(2)3)32-13-16-9-18-19-11-21(30)20-10-17(33)7-8-25(20,4)27(19,31)23(34)12-26(18,5)28(16,36-32)24(35)37-14-29/h7-8,10,15-16,18-19,21-23,34H,6,9,11-14H2,1-5H3/t16-,18-,19-,21-,22-,23-,25-,26?,27-,28-/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-[(3S)-2-methylpentan-3-yl]-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-[(3S)-2-methylpentan-3-yl]-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 541.68 g/mol, XLogP of 5.14, 5 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-[(3S)-2-methylpentan-3-yl]-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 134305174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).