2-(5-fluorobenzotriazol-2-yl)-1-[10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C28H38FN3O2 — CID 123305676

About 2-(5-fluorobenzotriazol-2-yl)-1-[10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2-(5-fluorobenzotriazol-2-yl)-1-[10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 123305676) has the molecular formula C28H38FN3O2 and a molecular weight of 467.63 g/mol. Its IUPAC name is 2-(5-fluorobenzotriazol-2-yl)-1-[10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 2-(5-fluorobenzotriazol-2-yl)-1-[10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 123305676
• Molecular Formula: C28H38FN3O2
• Molecular Weight: 467.63 g/mol
• Exact Mass: 467.29
• IUPAC Name: 2-(5-fluorobenzotriazol-2-yl)-1-[10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: COCC12CCCCC1CCC1C3CCC(C(=O)Cn4nc5ccc(F)cc5n4)C3(C)CCC12
• InChI: InChI=1S/C28H38FN3O2/c1-27-14-12-22-20(8-6-18-5-3-4-13-28(18,22)17-34-2)21(27)9-10-23(27)26(33)16-32-30-24-11-7-19(29)15-25(24)31-32/h7,11,15,18,20-23H,3-6,8-10,12-14,16-17H2,1-2H3
• InChIKey: GJYGTEJSPCTNNQ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluorobenzotriazol-2-yl)-1-[10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 2-(5-fluorobenzotriazol-2-yl)-1-[10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 123305676) is 2-(5-fluorobenzotriazol-2-yl)-1-[10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 2-(5-fluorobenzotriazol-2-yl)-1-[10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 2-(5-fluorobenzotriazol-2-yl)-1-[10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is COCC12CCCCC1CCC1C3CCC(C(=O)Cn4nc5ccc(F)cc5n4)C3(C)CCC12.

What is the InChIKey of 2-(5-fluorobenzotriazol-2-yl)-1-[10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is GJYGTEJSPCTNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O2/c1-27-14-12-22-20(8-6-18-5-3-4-13-28(18,22)17-34-2)21(27)9-10-23(27)26(33)16-32-30-24-11-7-19(29)15-25(24)31-32/h7,11,15,18,20-23H,3-6,8-10,12-14,16-17H2,1-2H3.

What are the key properties of 2-(5-fluorobenzotriazol-2-yl)-1-[10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

2-(5-fluorobenzotriazol-2-yl)-1-[10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 467.63 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluorobenzotriazol-2-yl)-1-[10-(methoxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 123305676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).