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

C31H34F2N2O4S — CID 140595357

IUPAC(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid
SMILESCn1cc(CN2C[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)S)O2)c2ccccc21
InChIInChI=1S/C31H34F2N2O4S/c1-28-9-8-19(36)11-23(28)24(32)12-22-21-10-18-16-35(15-17-14-34(3)25-7-5-4-6-20(17)25)39-31(18,27(38)40)29(21,2)13-26(37)30(22,28)33/h4-9,11,14,18,21-22,24,26,37H,10,12-13,15-16H2,1-3H3,(H,38,40)/t18-,21-,22-,24-,26-,28-,29-,30-,31-/m0/s1
InChIKeyHDOQHDKFLZNCFI-YHVMKGKNSA-N
MW568.69 g/mol
LogP4.67
Rot. Bonds3

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

(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid (PubChem CID 140595357) has the molecular formula C31H34F2N2O4S and a molecular weight of 568.69 g/mol. Its IUPAC name is (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid.

Molecular Properties

Compound Name(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid
PubChem CID140595357
Molecular FormulaC31H34F2N2O4S
Molecular Weight568.69 g/mol
Exact Mass568.22
IUPAC Name(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid
SMILESCn1cc(CN2C[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)S)O2)c2ccccc21
InChIInChI=1S/C31H34F2N2O4S/c1-28-9-8-19(36)11-23(28)24(32)12-22-21-10-18-16-35(15-17-14-34(3)25-7-5-4-6-20(17)25)39-31(18,27(38)40)29(21,2)13-26(37)30(22,28)33/h4-9,11,14,18,21-22,24,26,37H,10,12-13,15-16H2,1-3H3,(H,38,40)/t18-,21-,22-,24-,26-,28-,29-,30-,31-/m0/s1
InChIKeyHDOQHDKFLZNCFI-YHVMKGKNSA-N
XLogP4.67
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid?
The IUPAC name of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid (CID 140595357) is (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid.
What is the SMILES notation for (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid?
The canonical SMILES for (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid is Cn1cc(CN2C[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)S)O2)c2ccccc21.
What is the InChIKey of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid?
The InChIKey is HDOQHDKFLZNCFI-YHVMKGKNSA-N. The full InChI is InChI=1S/C31H34F2N2O4S/c1-28-9-8-19(36)11-23(28)24(32)12-22-21-10-18-16-35(15-17-14-34(3)25-7-5-4-6-20(17)25)39-31(18,27(38)40)29(21,2)13-26(37)30(22,28)33/h4-9,11,14,18,21-22,24,26,37H,10,12-13,15-16H2,1-3H3,(H,38,40)/t18-,21-,22-,24-,26-,28-,29-,30-,31-/m0/s1.
What are the key properties of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid?
(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid has a molecular weight of 568.69 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(1-methylindol-3-yl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid is sourced from PubChem (CID 140595357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).