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

C33H37F3N2O4S — CID 88931028

About S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-[(1-methylindol-3-yl)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,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (PubChem CID 88931028) has the molecular formula C33H37F3N2O4S and a molecular weight of 614.73 g/mol. Its IUPAC name is S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-[(1-methylindol-3-yl)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,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• PubChem CID: 88931028
• Molecular Formula: C33H37F3N2O4S
• Molecular Weight: 614.73 g/mol
• Exact Mass: 614.24
• IUPAC Name: S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• SMILES: Cn1cc(CN2C[C@@H]3C[C@@]4(C)[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)SCF)O2)c2ccccc21
• InChI: InChI=1S/C33H37F3N2O4S/c1-29-10-9-21(39)11-23(29)24(35)12-26-30(2)13-20-17-38(16-19-15-37(4)25-8-6-5-7-22(19)25)42-33(20,28(41)43-18-34)31(30,3)14-27(40)32(26,29)36/h5-11,15,20,24,26-27,40H,12-14,16-18H2,1-4H3/t20-,24-,26-,27-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: UUKUDTHFHGZYIL-JPPPRJMWSA-N
• XLogP: 5.79
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.73
LogP ≤ 5	5.79
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)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-[(1-methylindol-3-yl)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,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (CID 88931028) is S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-[(1-methylindol-3-yl)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,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-[(1-methylindol-3-yl)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,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is Cn1cc(CN2C[C@@H]3C[C@@]4(C)[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)SCF)O2)c2ccccc21.

What is the InChIKey of S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-[(1-methylindol-3-yl)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 UUKUDTHFHGZYIL-JPPPRJMWSA-N. The full InChI is InChI=1S/C33H37F3N2O4S/c1-29-10-9-21(39)11-23(29)24(35)12-26-30(2)13-20-17-38(16-19-15-37(4)25-8-6-5-7-22(19)25)42-33(20,28(41)43-18-34)31(30,3)14-27(40)32(26,29)36/h5-11,15,20,24,26-27,40H,12-14,16-18H2,1-4H3/t20-,24-,26-,27-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-[(1-methylindol-3-yl)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,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-[(1-methylindol-3-yl)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 614.73 g/mol, XLogP of 5.79, 4 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)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-6-[(1-methylindol-3-yl)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 88931028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).