(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane

C57H69F4NO14S — CID 158584465

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane (PubChem CID 158584465) has the molecular formula C57H69F4NO14S and a molecular weight of 1100.23 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane.

Molecular Properties

• Compound Name: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane
• PubChem CID: 158584465
• Molecular Formula: C57H69F4NO14S
• Molecular Weight: 1100.23 g/mol
• Exact Mass: 1099.44
• IUPAC Name: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane
• SMILES: C.C.Cc1ccc(C2O[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)O)O2)o1.Cc1ccc(C2O[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)SC(=O)N(C)C)O2)o1
• InChI: InChI=1S/C29H33F2NO7S.C26H28F2O7.2CH4/c1-14-6-7-20(37-14)23-38-22-12-16-17-11-19(30)18-10-15(33)8-9-26(18,2)28(17,31)21(34)13-27(16,3)29(22,39-23)24(35)40-25(36)32(4)5;1-12-4-5-18(33-12)21-34-20-10-14-15-9-17(27)16-8-13(29)6-7-23(16,2)25(15,28)19(30)11-24(14,3)26(20,35-21)22(31)32;;/h6-10,16-17,19,21-23,34H,11-13H2,1-5H3;4-8,14-15,17,19-21,30H,9-11H2,1-3H3,(H,31,32);2*1H4/t16-,17-,19-,21-,22+,23?,26-,27-,28-,29-;14-,15-,17-,19-,20+,21?,23-,24-,25-,26-;;/m00../s1
• InChIKey: HTQQPZGFTJLOCH-XZPRVFQOSA-N
• XLogP: 9.64
• TPSA: 212.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.23
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane?

The IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane (CID 158584465) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane.

What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane?

The canonical SMILES for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane is C.C.Cc1ccc(C2O[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)O)O2)o1.Cc1ccc(C2O[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)SC(=O)N(C)C)O2)o1.

What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane?

The InChIKey is HTQQPZGFTJLOCH-XZPRVFQOSA-N. The full InChI is InChI=1S/C29H33F2NO7S.C26H28F2O7.2CH4/c1-14-6-7-20(37-14)23-38-22-12-16-17-11-19(30)18-10-15(33)8-9-26(18,2)28(17,31)21(34)13-27(16,3)29(22,39-23)24(35)40-25(36)32(4)5;1-12-4-5-18(33-12)21-34-20-10-14-15-9-17(27)16-8-13(29)6-7-23(16,2)25(15,28)19(30)11-24(14,3)26(20,35-21)22(31)32;;/h6-10,16-17,19,21-23,34H,11-13H2,1-5H3;4-8,14-15,17,19-21,30H,9-11H2,1-3H3,(H,31,32);2*1H4/t16-,17-,19-,21-,22+,23?,26-,27-,28-,29-;14-,15-,17-,19-,20+,21?,23-,24-,25-,26-;;/m00../s1.

What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane?

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane has a molecular weight of 1100.23 g/mol, XLogP of 9.64, 4 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(5-methylfuran-2-yl)-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate;methane is sourced from PubChem (CID 158584465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).