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

C31H42F3NO4S — CID 88931289

About S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-cyclohexylethyl)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-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-(2-cyclohexylethyl)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (PubChem CID 88931289) has the molecular formula C31H42F3NO4S and a molecular weight of 581.74 g/mol. Its IUPAC name is S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-cyclohexylethyl)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-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-(2-cyclohexylethyl)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• PubChem CID: 88931289
• Molecular Formula: C31H42F3NO4S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.28
• IUPAC Name: S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-cyclohexylethyl)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-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[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@]1(C)C[C@H]1CN(CCC3CCCCC3)O[C@]12C(=O)SCF
• InChI: InChI=1S/C31H42F3NO4S/c1-27-11-9-21(36)13-22(27)23(33)14-24-28(2)15-20-17-35(12-10-19-7-5-4-6-8-19)39-31(20,26(38)40-18-32)29(28,3)16-25(37)30(24,27)34/h9,11,13,19-20,23-25,37H,4-8,10,12,14-18H2,1-3H3/t20-,23-,24-,25-,27-,28-,29-,30-,31-/m0/s1
• InChIKey: PGAOXJSYHKLUIX-BYZIAWNNSA-N
• XLogP: 6.06
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	6.06
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,9S,11S,12R,13S,19S)-6-(2-cyclohexylethyl)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-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-(2-cyclohexylethyl)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (CID 88931289) is S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-cyclohexylethyl)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-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-(2-cyclohexylethyl)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-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-(2-cyclohexylethyl)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-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[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@]1(C)C[C@H]1CN(CCC3CCCCC3)O[C@]12C(=O)SCF.

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

The InChIKey is PGAOXJSYHKLUIX-BYZIAWNNSA-N. The full InChI is InChI=1S/C31H42F3NO4S/c1-27-11-9-21(36)13-22(27)23(33)14-24-28(2)15-20-17-35(12-10-19-7-5-4-6-8-19)39-31(20,26(38)40-18-32)29(28,3)16-25(37)30(24,27)34/h9,11,13,19-20,23-25,37H,4-8,10,12,14-18H2,1-3H3/t20-,23-,24-,25-,27-,28-,29-,30-,31-/m0/s1.

What are the key properties of S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-cyclohexylethyl)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-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-(2-cyclohexylethyl)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-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 581.74 g/mol, XLogP of 6.06, 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,9S,11S,12R,13S,19S)-6-(2-cyclohexylethyl)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-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 88931289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).