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

C30H32F2N2O4S — CID 140595363

About (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(1-methylindol-2-yl)-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-2-yl)-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 140595363) has the molecular formula C30H32F2N2O4S and a molecular weight of 554.66 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-2-yl)-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-2-yl)-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: 140595363
• Molecular Formula: C30H32F2N2O4S
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.21
• IUPAC Name: (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(1-methylindol-2-yl)-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid
• SMILES: Cn1c(N2C[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)cc2ccccc21
• InChI: InChI=1S/C30H32F2N2O4S/c1-27-9-8-18(35)12-21(27)22(31)13-20-19-11-17-15-34(25-10-16-6-4-5-7-23(16)33(25)3)38-30(17,26(37)39)28(19,2)14-24(36)29(20,27)32/h4-10,12,17,19-20,22,24,36H,11,13-15H2,1-3H3,(H,37,39)/t17-,19-,20-,22-,24-,27-,28-,29-,30-/m0/s1
• InChIKey: JHPSMJXMGGLDAN-ZTYVRMJDSA-N
• XLogP: 4.67
• TPSA: 71.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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-2-yl)-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-2-yl)-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid (CID 140595363) is (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(1-methylindol-2-yl)-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-2-yl)-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-2-yl)-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid is Cn1c(N2C[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)cc2ccccc21.

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-2-yl)-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 JHPSMJXMGGLDAN-ZTYVRMJDSA-N. The full InChI is InChI=1S/C30H32F2N2O4S/c1-27-9-8-18(35)12-21(27)22(31)13-20-19-11-17-15-34(25-10-16-6-4-5-7-23(16)33(25)3)38-30(17,26(37)39)28(19,2)14-24(36)29(20,27)32/h4-10,12,17,19-20,22,24,36H,11,13-15H2,1-3H3,(H,37,39)/t17-,19-,20-,22-,24-,27-,28-,29-,30-/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-2-yl)-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-2-yl)-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 554.66 g/mol, XLogP of 4.67, 2 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-2-yl)-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 140595363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).