calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate

C50H60CaF2N2O13 — CID 140809264

About calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate

calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate (PubChem CID 140809264) has the molecular formula C50H60CaF2N2O13 and a molecular weight of 975.11 g/mol. Its IUPAC name is calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate.

Molecular Properties

• Compound Name: calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate
• PubChem CID: 140809264
• Molecular Formula: C50H60CaF2N2O13
• Molecular Weight: 975.11 g/mol
• Exact Mass: 974.37
• IUPAC Name: calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate
• SMILES: O.O.O.O.O.[Ca+2].[O-][C@H](O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[O-][C@H](O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1
• InChI: InChI=1S/2C25H25FNO4.Ca.5H2O/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;;;;;;/h2*1-4,7-12,16,18-19,23,28-30H,5-6,13-14H2;;5*1H2/q2*-1;+2;;;;;/b2*12-11+;;;;;;/t2*18-,19-,23+;;;;;;/m11....../s1
• InChIKey: SRLOAKXQMKDLQJ-BTCLQNRSSA-N
• XLogP: 1.72
• TPSA: 350.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.11
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate?

The IUPAC name of calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate (CID 140809264) is calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate.

What is the SMILES notation for calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate?

The canonical SMILES for calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate is O.O.O.O.O.[Ca+2].[O-][C@H](O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[O-][C@H](O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.

What is the InChIKey of calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate?

The InChIKey is SRLOAKXQMKDLQJ-BTCLQNRSSA-N. The full InChI is InChI=1S/2C25H25FNO4.Ca.5H2O/c2*26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31;;;;;;/h2*1-4,7-12,16,18-19,23,28-30H,5-6,13-14H2;;5*1H2/q2*-1;+2;;;;;/b2*12-11+;;;;;;/t2*18-,19-,23+;;;;;;/m11....../s1.

What are the key properties of calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate?

calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate has a molecular weight of 975.11 g/mol, XLogP of 1.72, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;bis((E,1R,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-1,3,5-trihydroxyhept-6-en-1-olate);pentahydrate is sourced from PubChem (CID 140809264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).