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

C29H32F3NO3S — CID 89400637

IUPACS-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-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(c5ccccc5)C[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C29H32F3NO3S/c1-26-9-8-19(34)11-22(26)23(31)12-21-20-10-17-14-33(18-6-4-3-5-7-18)15-28(17,25(36)37-16-30)27(20,2)13-24(35)29(21,26)32/h3-9,11,17,20-21,23-24,35H,10,12-16H2,1-2H3/t17-,20-,21-,23-,24-,26-,27-,28+,29-/m0/s1
InChIKeyPDLNVGUKMCDROE-PNUMOUSNSA-N
MW531.64 g/mol
LogP5.22
Rot. Bonds3

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

S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (PubChem CID 89400637) has the molecular formula C29H32F3NO3S and a molecular weight of 531.64 g/mol. Its IUPAC name is S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.

Molecular Properties

Compound NameS-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
PubChem CID89400637
Molecular FormulaC29H32F3NO3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC NameS-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-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(c5ccccc5)C[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C29H32F3NO3S/c1-26-9-8-19(34)11-22(26)23(31)12-21-20-10-17-14-33(18-6-4-3-5-7-18)15-28(17,25(36)37-16-30)27(20,2)13-24(35)29(21,26)32/h3-9,11,17,20-21,23-24,35H,10,12-16H2,1-2H3/t17-,20-,21-,23-,24-,26-,27-,28+,29-/m0/s1
InChIKeyPDLNVGUKMCDROE-PNUMOUSNSA-N
XLogP5.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

S-(chloromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-6-benzyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 58392731
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(3-methylbutyl)-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
CID 58392662
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 71245548
S-(fluoromethyl) (6S,8S,9R,11S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
CID 122130768
S-(cyanomethyl) 6-[(3-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 76774676
S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3S)-2-methylpentan-3-yl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 134305174
fluoromethyl (1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylate
CID 71494417
S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 134305189
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate;furan-2-carboxylic acid
CID 87486840
[(6S,9R,13S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 142853508
S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 66546157
S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(1,3-benzothiazol-2-ylmethyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 138592349

Frequently Asked Questions

What is the IUPAC name of S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-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,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (CID 89400637) is S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-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,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-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,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-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(c5ccccc5)C[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?
The InChIKey is PDLNVGUKMCDROE-PNUMOUSNSA-N. The full InChI is InChI=1S/C29H32F3NO3S/c1-26-9-8-19(34)11-22(26)23(31)12-21-20-10-17-14-33(18-6-4-3-5-7-18)15-28(17,25(36)37-16-30)27(20,2)13-24(35)29(21,26)32/h3-9,11,17,20-21,23-24,35H,10,12-16H2,1-2H3/t17-,20-,21-,23-,24-,26-,27-,28+,29-/m0/s1.
What are the key properties of S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?
S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate has a molecular weight of 531.64 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(fluoromethyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is sourced from PubChem (CID 89400637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).