S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-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

C28H31F3N2O4S — CID 88931491

IUPACS-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-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[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(c3cccnc3)O[C@]12C(=O)SCF
InChIInChI=1S/C28H31F3N2O4S/c1-24-7-6-18(34)9-19(24)20(30)10-21-25(2)11-16-14-33(17-5-4-8-32-13-17)37-28(16,23(36)38-15-29)26(25,3)12-22(35)27(21,24)31/h4-9,13,16,20-22,35H,10-12,14-15H2,1-3H3/t16-,20-,21-,22-,24-,25-,26-,27-,28-/m0/s1
InChIKeyHWWSSCGGNMSFPA-FSIQZBQZSA-N
MW548.63 g/mol
LogP4.69
Rot. Bonds3

About S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-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-2,9,13-trimethyl-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 88931491) has the molecular formula C28H31F3N2O4S and a molecular weight of 548.63 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-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-2,9,13-trimethyl-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 CID88931491
Molecular FormulaC28H31F3N2O4S
Molecular Weight548.63 g/mol
Exact Mass548.20
IUPAC NameS-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-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[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(c3cccnc3)O[C@]12C(=O)SCF
InChIInChI=1S/C28H31F3N2O4S/c1-24-7-6-18(34)9-19(24)20(30)10-21-25(2)11-16-14-33(17-5-4-8-32-13-17)37-28(16,23(36)38-15-29)26(25,3)12-22(35)27(21,24)31/h4-9,13,16,20-22,35H,10-12,14-15H2,1-3H3/t16-,20-,21-,22-,24-,25-,26-,27-,28-/m0/s1
InChIKeyHWWSSCGGNMSFPA-FSIQZBQZSA-N
XLogP4.69
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 54.69
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-2,9,13-trimethyl-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-2,9,13-trimethyl-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-2,9,13-trimethyl-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 88931491) is S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-2,9,13-trimethyl-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-2,9,13-trimethyl-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-2,9,13-trimethyl-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[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(c3cccnc3)O[C@]12C(=O)SCF.
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-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 HWWSSCGGNMSFPA-FSIQZBQZSA-N. The full InChI is InChI=1S/C28H31F3N2O4S/c1-24-7-6-18(34)9-19(24)20(30)10-21-25(2)11-16-14-33(17-5-4-8-32-13-17)37-28(16,23(36)38-15-29)26(25,3)12-22(35)27(21,24)31/h4-9,13,16,20-22,35H,10-12,14-15H2,1-3H3/t16-,20-,21-,22-,24-,25-,26-,27-,28-/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-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-2,9,13-trimethyl-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 548.63 g/mol, XLogP of 4.69, 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-2,9,13-trimethyl-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 88931491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).