[(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate

C27H28F2O6S — CID 10229682

About [(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate

[(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate (PubChem CID 10229682) has the molecular formula C27H28F2O6S and a molecular weight of 518.58 g/mol. Its IUPAC name is [(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate
• PubChem CID: 10229682
• Molecular Formula: C27H28F2O6S
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.16
• IUPAC Name: [(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate
• SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@@H]4C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
• InChI: InChI=1S/C27H28F2O6S/c1-14-9-16-17-11-19(29)18-10-15(30)6-7-24(18,2)27(17)21(34-27)12-25(16,3)26(14,23(32)36-13-28)35-22(31)20-5-4-8-33-20/h4-8,10,14,16-17,19,21H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21-,24+,25+,26+,27-/m1/s1
• InChIKey: AIZKMLUYUKAVLV-FTKNVDMPSA-N
• XLogP: 5.00
• TPSA: 86.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate?

The IUPAC name of [(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate (CID 10229682) is [(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate.

What is the SMILES notation for [(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate?

The canonical SMILES for [(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate is C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@@H]4C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF.

What is the InChIKey of [(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate?

The InChIKey is AIZKMLUYUKAVLV-FTKNVDMPSA-N. The full InChI is InChI=1S/C27H28F2O6S/c1-14-9-16-17-11-19(29)18-10-15(30)6-7-24(18,2)27(17)21(34-27)12-25(16,3)26(14,23(32)36-13-28)35-22(31)20-5-4-8-33-20/h4-8,10,14,16-17,19,21H,9,11-13H2,1-3H3/t14-,16+,17+,19+,21-,24+,25+,26+,27-/m1/s1.

What are the key properties of [(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate?

[(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate has a molecular weight of 518.58 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate is sourced from PubChem (CID 10229682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).