(9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione

C42H50FN9O5S2 — CID 154813890

About (9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione

(9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione (PubChem CID 154813890) has the molecular formula C42H50FN9O5S2 and a molecular weight of 844.05 g/mol. Its IUPAC name is (9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione.

Molecular Properties

• Compound Name: (9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione
• PubChem CID: 154813890
• Molecular Formula: C42H50FN9O5S2
• Molecular Weight: 844.05 g/mol
• Exact Mass: 843.34
• IUPAC Name: (9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione
• SMILES: Cc1sc2nc1CC(=O)N[C@@H]1C[C@@H](C(=O)N3CCC(CC3)N3C[C@@H](n4cc(-c5ccc(F)cc5)nn4)C[C@H]3C(=O)N3CCC2CC3)N(Cc2ccc(S(C)(=O)=O)cc2)C1
• InChI: InChI=1S/C42H50FN9O5S2/c1-26-35-21-39(53)44-31-19-37(50(23-31)22-27-3-9-34(10-4-27)59(2,56)57)41(54)49-17-13-32(14-18-49)51-24-33(52-25-36(46-47-52)28-5-7-30(43)8-6-28)20-38(51)42(55)48-15-11-29(12-16-48)40(45-35)58-26/h3-10,25,29,31-33,37-38H,11-24H2,1-2H3,(H,44,53)/t31-,33+,37+,38+/m1/s1
• InChIKey: HJBXEQKSMXXNQT-SLUSHBBQSA-N
• XLogP: 3.58
• TPSA: 153.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.05
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione?

The IUPAC name of (9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione (CID 154813890) is (9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione.

What is the SMILES notation for (9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione?

The canonical SMILES for (9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione is Cc1sc2nc1CC(=O)N[C@@H]1C[C@@H](C(=O)N3CCC(CC3)N3C[C@@H](n4cc(-c5ccc(F)cc5)nn4)C[C@H]3C(=O)N3CCC2CC3)N(Cc2ccc(S(C)(=O)=O)cc2)C1.

What is the InChIKey of (9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione?

The InChIKey is HJBXEQKSMXXNQT-SLUSHBBQSA-N. The full InChI is InChI=1S/C42H50FN9O5S2/c1-26-35-21-39(53)44-31-19-37(50(23-31)22-27-3-9-34(10-4-27)59(2,56)57)41(54)49-17-13-32(14-18-49)51-24-33(52-25-36(46-47-52)28-5-7-30(43)8-6-28)20-38(51)42(55)48-15-11-29(12-16-48)40(45-35)58-26/h3-10,25,29,31-33,37-38H,11-24H2,1-2H3,(H,44,53)/t31-,33+,37+,38+/m1/s1.

What are the key properties of (9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione?

(9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione has a molecular weight of 844.05 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (9R,12S,20S,22S)-20-[4-(4-fluorophenyl)triazol-1-yl]-4-methyl-11-[(4-methylsulfonylphenyl)methyl]-3-thia-8,11,14,18,24,32-hexazahexacyclo[22.2.2.214,17.12,5.19,12.018,22]dotriaconta-2(32),4-diene-7,13,23-trione is sourced from PubChem (CID 154813890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).