6,7,19,20-tetrafluoro-23-[6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

C26H15F5N2O6S — CID 20758666

About 6,7,19,20-tetrafluoro-23-[6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione

6,7,19,20-tetrafluoro-23-[6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (PubChem CID 20758666) has the molecular formula C26H15F5N2O6S and a molecular weight of 578.47 g/mol. Its IUPAC name is 6,7,19,20-tetrafluoro-23-[6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

Molecular Properties

• Compound Name: 6,7,19,20-tetrafluoro-23-[6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
• PubChem CID: 20758666
• Molecular Formula: C26H15F5N2O6S
• Molecular Weight: 578.47 g/mol
• Exact Mass: 578.06
• IUPAC Name: 6,7,19,20-tetrafluoro-23-[6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
• SMILES: O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1C1OC(CF)C(O)C(O)C1O
• InChI: InChI=1S/C26H15F5N2O6S/c27-5-13-20(34)21(35)22(36)26(39-13)33-12-3-10(30)8(28)1-6(12)15-17-18(25(38)32-24(17)37)16-7-2-9(29)11(31)4-14(7)40-23(16)19(15)33/h1-4,13,20-22,26,34-36H,5H2,(H,32,37,38)
• InChIKey: LEHQLDQOIPATGT-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 121.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.47
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7,19,20-tetrafluoro-23-[6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

The IUPAC name of 6,7,19,20-tetrafluoro-23-[6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione (CID 20758666) is 6,7,19,20-tetrafluoro-23-[6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione.

What is the SMILES notation for 6,7,19,20-tetrafluoro-23-[6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

The canonical SMILES for 6,7,19,20-tetrafluoro-23-[6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is O=C1NC(=O)c2c1c1c3cc(F)c(F)cc3sc1c1c2c2cc(F)c(F)cc2n1C1OC(CF)C(O)C(O)C1O.

What is the InChIKey of 6,7,19,20-tetrafluoro-23-[6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

The InChIKey is LEHQLDQOIPATGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F5N2O6S/c27-5-13-20(34)21(35)22(36)26(39-13)33-12-3-10(30)8(28)1-6(12)15-17-18(25(38)32-24(17)37)16-7-2-9(29)11(31)4-14(7)40-23(16)19(15)33/h1-4,13,20-22,26,34-36H,5H2,(H,32,37,38).

What are the key properties of 6,7,19,20-tetrafluoro-23-[6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione?

6,7,19,20-tetrafluoro-23-[6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione has a molecular weight of 578.47 g/mol, XLogP of 3.55, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,19,20-tetrafluoro-23-[6-(fluoromethyl)-3,4,5-trihydroxyoxan-2-yl]-3-thia-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione is sourced from PubChem (CID 20758666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).