S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate

C38H44FNO5S — CID 134491559

About S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate

S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (PubChem CID 134491559) has the molecular formula C38H44FNO5S and a molecular weight of 645.84 g/mol. Its IUPAC name is S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.

Molecular Properties

• Compound Name: S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• PubChem CID: 134491559
• Molecular Formula: C38H44FNO5S
• Molecular Weight: 645.84 g/mol
• Exact Mass: 645.29
• IUPAC Name: S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
• SMILES: CC(C)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)SCF)O3)cc2)c1
• InChI: InChI=1S/C38H44FNO5S/c1-22(2)40-27-7-5-6-24(17-27)16-23-8-10-25(11-9-23)34-44-32-19-30-29-13-12-26-18-28(41)14-15-36(26,3)33(29)31(42)20-37(30,4)38(32,45-34)35(43)46-21-39/h5-11,14-15,17-18,22,29-34,40,42H,12-13,16,19-21H2,1-4H3/t29-,30-,31-,32+,33+,34+,36-,37-,38-/m0/s1
• InChIKey: GQNFVIXEPMMHNC-RPCDHMGXSA-N
• XLogP: 7.33
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.84
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The IUPAC name of S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (CID 134491559) is S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.

What is the SMILES notation for S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The canonical SMILES for S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is CC(C)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)SCF)O3)cc2)c1.

What is the InChIKey of S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The InChIKey is GQNFVIXEPMMHNC-RPCDHMGXSA-N. The full InChI is InChI=1S/C38H44FNO5S/c1-22(2)40-27-7-5-6-24(17-27)16-23-8-10-25(11-9-23)34-44-32-19-30-29-13-12-26-18-28(41)14-15-36(26,3)33(29)31(42)20-37(30,4)38(32,45-34)35(43)46-21-39/h5-11,14-15,17-18,22,29-34,40,42H,12-13,16,19-21H2,1-4H3/t29-,30-,31-,32+,33+,34+,36-,37-,38-/m0/s1.

What are the key properties of S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate has a molecular weight of 645.84 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for S-(fluoromethyl) (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-[4-[[3-(propan-2-ylamino)phenyl]methyl]phenyl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is sourced from PubChem (CID 134491559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).