ethane;(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid

C28H35FO6S — CID 143857011

About ethane;(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid

ethane;(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid (PubChem CID 143857011) has the molecular formula C28H35FO6S and a molecular weight of 518.65 g/mol. Its IUPAC name is ethane;(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid.

Molecular Properties

• Compound Name: ethane;(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
• PubChem CID: 143857011
• Molecular Formula: C28H35FO6S
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.21
• IUPAC Name: ethane;(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid
• SMILES: CC.C[C@H]1C[C@H]2C3C[C@H]4OC(c5cccs5)O[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12
• InChI: InChI=1S/C26H29FO6S.C2H6/c1-13-9-17-16-11-20-26(22(30)31,33-21(32-20)18-5-4-8-34-18)24(16,3)12-19(29)25(17,27)23(2)7-6-14(28)10-15(13)23;1-2/h4-8,10,13,16-17,19-21,29H,9,11-12H2,1-3H3,(H,30,31);1-2H3/t13-,16?,17-,19-,20+,21?,23-,24-,25-,26-;/m0./s1
• InChIKey: YPBHUPPPMJYRTM-LYQYBSDOSA-N
• XLogP: 5.24
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethane;(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid (CID 143857011) is ethane;(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid.

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

The canonical SMILES for ethane;(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid is CC.C[C@H]1C[C@H]2C3C[C@H]4OC(c5cccs5)O[C@@]4(C(=O)O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12.

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

The InChIKey is YPBHUPPPMJYRTM-LYQYBSDOSA-N. The full InChI is InChI=1S/C26H29FO6S.C2H6/c1-13-9-17-16-11-20-26(22(30)31,33-21(32-20)18-5-4-8-34-18)24(16,3)12-19(29)25(17,27)23(2)7-6-14(28)10-15(13)23;1-2/h4-8,10,13,16-17,19-21,29H,9,11-12H2,1-3H3,(H,30,31);1-2H3/t13-,16?,17-,19-,20+,21?,23-,24-,25-,26-;/m0./s1.

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

ethane;(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid has a molecular weight of 518.65 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(1S,4R,8S,9S,11S,12R,13S,19S)-12-fluoro-11-hydroxy-9,13,19-trimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid is sourced from PubChem (CID 143857011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).