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

C31H33F3N2O4S — CID 134305162

IUPACS-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-(1H-indol-3-ylmethyl)-9,13-dimethyl-16-oxo-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(Cc5c[nH]c6ccccc56)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C31H33F3N2O4S/c1-28-8-7-19(37)10-23(28)24(33)11-22-21-9-18-15-36(14-17-13-35-25-6-4-3-5-20(17)25)40-31(18,27(39)41-16-32)29(21,2)12-26(38)30(22,28)34/h3-8,10,13,18,21-22,24,26,35,38H,9,11-12,14-16H2,1-2H3/t18-,21-,22-,24-,26-,28-,29-,30-,31-/m0/s1
InChIKeyYHBMPEMNORRSMN-YHVMKGKNSA-N
MW586.68 g/mol
LogP5.39
Rot. Bonds4

About S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-(1H-indol-3-ylmethyl)-9,13-dimethyl-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-6-(1H-indol-3-ylmethyl)-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (PubChem CID 134305162) has the molecular formula C31H33F3N2O4S and a molecular weight of 586.68 g/mol. Its IUPAC name is S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-(1H-indol-3-ylmethyl)-9,13-dimethyl-16-oxo-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-6-(1H-indol-3-ylmethyl)-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
PubChem CID134305162
Molecular FormulaC31H33F3N2O4S
Molecular Weight586.68 g/mol
Exact Mass586.21
IUPAC NameS-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-(1H-indol-3-ylmethyl)-9,13-dimethyl-16-oxo-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(Cc5c[nH]c6ccccc56)O[C@@]4(C(=O)SCF)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C31H33F3N2O4S/c1-28-8-7-19(37)10-23(28)24(33)11-22-21-9-18-15-36(14-17-13-35-25-6-4-3-5-20(17)25)40-31(18,27(39)41-16-32)29(21,2)12-26(38)30(22,28)34/h3-8,10,13,18,21-22,24,26,35,38H,9,11-12,14-16H2,1-2H3/t18-,21-,22-,24-,26-,28-,29-,30-,31-/m0/s1
InChIKeyYHBMPEMNORRSMN-YHVMKGKNSA-N
XLogP5.39
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-6-(1H-indol-3-ylmethyl)-9,13-dimethyl-16-oxo-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-6-(1H-indol-3-ylmethyl)-9,13-dimethyl-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-6-(1H-indol-3-ylmethyl)-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 134305162) is S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-(1H-indol-3-ylmethyl)-9,13-dimethyl-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-6-(1H-indol-3-ylmethyl)-9,13-dimethyl-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-6-(1H-indol-3-ylmethyl)-9,13-dimethyl-16-oxo-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(Cc5c[nH]c6ccccc56)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-6-(1H-indol-3-ylmethyl)-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?
The InChIKey is YHBMPEMNORRSMN-YHVMKGKNSA-N. The full InChI is InChI=1S/C31H33F3N2O4S/c1-28-8-7-19(37)10-23(28)24(33)11-22-21-9-18-15-36(14-17-13-35-25-6-4-3-5-20(17)25)40-31(18,27(39)41-16-32)29(21,2)12-26(38)30(22,28)34/h3-8,10,13,18,21-22,24,26,35,38H,9,11-12,14-16H2,1-2H3/t18-,21-,22-,24-,26-,28-,29-,30-,31-/m0/s1.
What are the key properties of S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6-(1H-indol-3-ylmethyl)-9,13-dimethyl-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-6-(1H-indol-3-ylmethyl)-9,13-dimethyl-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 586.68 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-6-(1H-indol-3-ylmethyl)-9,13-dimethyl-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 134305162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).