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

C27H29F3N2O4S — CID 88916595

IUPACS-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-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(c5cccnc5)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C27H29F3N2O4S/c1-24-6-5-17(33)9-20(24)21(29)10-19-18-8-15-13-32(16-4-3-7-31-12-16)36-27(15,23(35)37-14-28)25(18,2)11-22(34)26(19,24)30/h3-7,9,12,15,18-19,21-22,34H,8,10-11,13-14H2,1-2H3/t15-,18-,19-,21-,22-,24-,25-,26-,27-/m0/s1
InChIKeyCFNJZZZLXMEVIL-PFKHNSRFSA-N
MW534.60 g/mol
LogP4.30
Rot. Bonds3

About S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-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-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (PubChem CID 88916595) has the molecular formula C27H29F3N2O4S and a molecular weight of 534.60 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-pyridin-3-yl-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-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
PubChem CID88916595
Molecular FormulaC27H29F3N2O4S
Molecular Weight534.60 g/mol
Exact Mass534.18
IUPAC NameS-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-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(c5cccnc5)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C27H29F3N2O4S/c1-24-6-5-17(33)9-20(24)21(29)10-19-18-8-15-13-32(16-4-3-7-31-12-16)36-27(15,23(35)37-14-28)25(18,2)11-22(34)26(19,24)30/h3-7,9,12,15,18-19,21-22,34H,8,10-11,13-14H2,1-2H3/t15-,18-,19-,21-,22-,24-,25-,26-,27-/m0/s1
InChIKeyCFNJZZZLXMEVIL-PFKHNSRFSA-N
XLogP4.30
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 54.30
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-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (CID 88916595) is S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-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(c5cccnc5)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-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?
The InChIKey is CFNJZZZLXMEVIL-PFKHNSRFSA-N. The full InChI is InChI=1S/C27H29F3N2O4S/c1-24-6-5-17(33)9-20(24)21(29)10-19-18-8-15-13-32(16-4-3-7-31-12-16)36-27(15,23(35)37-14-28)25(18,2)11-22(34)26(19,24)30/h3-7,9,12,15,18-19,21-22,34H,8,10-11,13-14H2,1-2H3/t15-,18-,19-,21-,22-,24-,25-,26-,27-/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-pyridin-3-yl-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-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate has a molecular weight of 534.60 g/mol, XLogP of 4.30, 3 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-pyridin-3-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is sourced from PubChem (CID 88916595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).