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

C30H35F3N2O4S — CID 134305166

IUPACS-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-pyridin-3-ylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(CCCc5cccnc5)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C30H35F3N2O4S/c1-27-8-7-20(36)12-23(27)24(32)13-22-21-11-19-16-35(10-4-6-18-5-3-9-34-15-18)39-30(19,26(38)40-17-31)28(21,2)14-25(37)29(22,27)33/h3,5,7-9,12,15,19,21-22,24-25,37H,4,6,10-11,13-14,16-17H2,1-2H3/t19-,21-,22-,24-,25-,27-,28-,29-,30-/m0/s1
InChIKeyQYGLRNQLGZDXGT-LLUNSVGUSA-N
MW576.68 g/mol
LogP4.73
Rot. Bonds6

About S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-pyridin-3-ylpropyl)-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-9,13-dimethyl-16-oxo-6-(3-pyridin-3-ylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (PubChem CID 134305166) has the molecular formula C30H35F3N2O4S and a molecular weight of 576.68 g/mol. Its IUPAC name is S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-pyridin-3-ylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.

Molecular Properties

Compound NameS-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-pyridin-3-ylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
PubChem CID134305166
Molecular FormulaC30H35F3N2O4S
Molecular Weight576.68 g/mol
Exact Mass576.23
IUPAC NameS-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-pyridin-3-ylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
SMILESC[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(CCCc5cccnc5)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C30H35F3N2O4S/c1-27-8-7-20(36)12-23(27)24(32)13-22-21-11-19-16-35(10-4-6-18-5-3-9-34-15-18)39-30(19,26(38)40-17-31)28(21,2)14-25(37)29(22,27)33/h3,5,7-9,12,15,19,21-22,24-25,37H,4,6,10-11,13-14,16-17H2,1-2H3/t19-,21-,22-,24-,25-,27-,28-,29-,30-/m0/s1
InChIKeyQYGLRNQLGZDXGT-LLUNSVGUSA-N
XLogP4.73
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.68
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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-9,13-dimethyl-16-oxo-6-(3-pyridin-3-ylpropyl)-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-9,13-dimethyl-16-oxo-6-(3-pyridin-3-ylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (CID 134305166) is S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-pyridin-3-ylpropyl)-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-9,13-dimethyl-16-oxo-6-(3-pyridin-3-ylpropyl)-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-9,13-dimethyl-16-oxo-6-(3-pyridin-3-ylpropyl)-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(CCCc5cccnc5)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)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-pyridin-3-ylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?
The InChIKey is QYGLRNQLGZDXGT-LLUNSVGUSA-N. The full InChI is InChI=1S/C30H35F3N2O4S/c1-27-8-7-20(36)12-23(27)24(32)13-22-21-11-19-16-35(10-4-6-18-5-3-9-34-15-18)39-30(19,26(38)40-17-31)28(21,2)14-25(37)29(22,27)33/h3,5,7-9,12,15,19,21-22,24-25,37H,4,6,10-11,13-14,16-17H2,1-2H3/t19-,21-,22-,24-,25-,27-,28-,29-,30-/m0/s1.
What are the key properties of S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-pyridin-3-ylpropyl)-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-9,13-dimethyl-16-oxo-6-(3-pyridin-3-ylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate has a molecular weight of 576.68 g/mol, XLogP of 4.73, 6 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-9,13-dimethyl-16-oxo-6-(3-pyridin-3-ylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is sourced from PubChem (CID 134305166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).