(1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid

C27H29FO5S — CID 91075477

About (1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid

(1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid (PubChem CID 91075477) has the molecular formula C27H29FO5S and a molecular weight of 484.59 g/mol. Its IUPAC name is (1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid.

Molecular Properties

• Compound Name: (1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid
• PubChem CID: 91075477
• Molecular Formula: C27H29FO5S
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.17
• IUPAC Name: (1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid
• SMILES: C[C@@H]1CC2C3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(CC(=O)c1ccco1)C(=O)S
• InChI: InChI=1S/C27H29FO5S/c1-14-9-16-17-11-19(28)18-10-15(29)6-7-24(18,2)27(17)22(33-27)13-25(16,3)26(14,23(31)34)12-20(30)21-5-4-8-32-21/h4-8,14,16-17,22H,9-13H2,1-3H3,(H,31,34)/t14-,16?,17?,22+,24+,25+,26-,27-/m1/s1
• InChIKey: KQGLURDABAONGI-JAHSFDNUSA-N
• XLogP: 5.28
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid?

The IUPAC name of (1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid (CID 91075477) is (1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid.

What is the SMILES notation for (1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid?

The canonical SMILES for (1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid is C[C@@H]1CC2C3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(CC(=O)c1ccco1)C(=O)S.

What is the InChIKey of (1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid?

The InChIKey is KQGLURDABAONGI-JAHSFDNUSA-N. The full InChI is InChI=1S/C27H29FO5S/c1-14-9-16-17-11-19(28)18-10-15(29)6-7-24(18,2)27(17)22(33-27)13-25(16,3)26(14,23(31)34)12-20(30)21-5-4-8-32-21/h4-8,14,16-17,22H,9-13H2,1-3H3,(H,31,34)/t14-,16?,17?,22+,24+,25+,26-,27-/m1/s1.

What are the key properties of (1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid?

(1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid has a molecular weight of 484.59 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,13R,14S,15S,17S)-8-fluoro-14-[2-(furan-2-yl)-2-oxoethyl]-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,7-diene-14-carbothioic S-acid is sourced from PubChem (CID 91075477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).