(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-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-carboxylic acid

C54H56Cl2F4N2O10 — CID 158480086

About (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-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-carboxylic acid

(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-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-carboxylic acid (PubChem CID 158480086) has the molecular formula C54H56Cl2F4N2O10 and a molecular weight of 1039.94 g/mol. Its IUPAC name is (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-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-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-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-carboxylic acid
• PubChem CID: 158480086
• Molecular Formula: C54H56Cl2F4N2O10
• Molecular Weight: 1039.94 g/mol
• Exact Mass: 1038.32
• IUPAC Name: (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-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-carboxylic acid
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccc(Cl)cc5)O[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccc(Cl)cc5)O[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/2C27H28ClF2NO5/c2*1-24-8-7-17(32)10-20(24)21(29)11-19-18-9-14-13-31(16-5-3-15(28)4-6-16)36-27(14,23(34)35)25(18,2)12-22(33)26(19,24)30/h2*3-8,10,14,18-19,21-22,33H,9,11-13H2,1-2H3,(H,34,35)/t2*14-,18-,19-,21-,22-,24-,25-,26-,27-/m00/s1
• InChIKey: HHKMTNMKNVKMFQ-HYNDMUCGSA-N
• XLogP: 8.92
• TPSA: 174.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.94
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-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-carboxylic acid?

The IUPAC name of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-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-carboxylic acid (CID 158480086) is (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-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-carboxylic acid.

What is the SMILES notation for (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-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-carboxylic acid?

The canonical SMILES for (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-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-carboxylic acid is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccc(Cl)cc5)O[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F.C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccc(Cl)cc5)O[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-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-carboxylic acid?

The InChIKey is HHKMTNMKNVKMFQ-HYNDMUCGSA-N. The full InChI is InChI=1S/2C27H28ClF2NO5/c2*1-24-8-7-17(32)10-20(24)21(29)11-19-18-9-14-13-31(16-5-3-15(28)4-6-16)36-27(14,23(34)35)25(18,2)12-22(33)26(19,24)30/h2*3-8,10,14,18-19,21-22,33H,9,11-13H2,1-2H3,(H,34,35)/t2*14-,18-,19-,21-,22-,24-,25-,26-,27-/m00/s1.

What are the key properties of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-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-carboxylic acid?

(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-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-carboxylic acid has a molecular weight of 1039.94 g/mol, XLogP of 8.92, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-chlorophenyl)-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-carboxylic acid is sourced from PubChem (CID 158480086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).