(12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione

C28H38FN3O5S — CID 137476966

About (12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione

(12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione (PubChem CID 137476966) has the molecular formula C28H38FN3O5S and a molecular weight of 547.69 g/mol. Its IUPAC name is (12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione.

Molecular Properties

• Compound Name: (12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione
• PubChem CID: 137476966
• Molecular Formula: C28H38FN3O5S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.25
• IUPAC Name: (12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione
• SMILES: CC1=C/C(O)CC(F)Cc2nc(cs2)C(=O)N2CCCC2C(=O)OC(C(C)C)C(C)/C=C\C(=O)NC/C=C\1
• InChI: InChI=1S/C28H38FN3O5S/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-38-25)27(35)32-12-6-8-23(32)28(36)37-26/h5,7,9-10,13,16-17,19-21,23,26,33H,6,8,11-12,14-15H2,1-4H3,(H,30,34)/b7-5-,10-9-,18-13-
• InChIKey: KLEDFLHTFKKQGJ-RLJJXFIZSA-N
• XLogP: 3.77
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione?

The IUPAC name of (12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione (CID 137476966) is (12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione.

What is the SMILES notation for (12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione?

The canonical SMILES for (12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione is CC1=C/C(O)CC(F)Cc2nc(cs2)C(=O)N2CCCC2C(=O)OC(C(C)C)C(C)/C=C\C(=O)NC/C=C\1.

What is the InChIKey of (12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione?

The InChIKey is KLEDFLHTFKKQGJ-RLJJXFIZSA-N. The full InChI is InChI=1S/C28H38FN3O5S/c1-17(2)26-19(4)9-10-24(34)30-11-5-7-18(3)13-21(33)14-20(29)15-25-31-22(16-38-25)27(35)32-12-6-8-23(32)28(36)37-26/h5,7,9-10,13,16-17,19-21,23,26,33H,6,8,11-12,14-15H2,1-4H3,(H,30,34)/b7-5-,10-9-,18-13-.

What are the key properties of (12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione?

(12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione has a molecular weight of 547.69 g/mol, XLogP of 3.77, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12E,17E,19E)-23-fluoro-21-hydroxy-11,19-dimethyl-10-propan-2-yl-9-oxa-26-thia-3,15,28-triazatricyclo[23.2.1.03,7]octacosa-1(27),12,17,19,25(28)-pentaene-2,8,14-trione is sourced from PubChem (CID 137476966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).