calcium (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate

C33H33CaFN2O6 — CID 171700734

About calcium (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate

calcium (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate (PubChem CID 171700734) has the molecular formula C33H33CaFN2O6 and a molecular weight of 617.74 g/mol. Its IUPAC name is calcium (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate.

Molecular Properties

• Compound Name: calcium (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate
• PubChem CID: 171700734
• Molecular Formula: C33H33CaFN2O6
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.23
• IUPAC Name: calcium (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate
• SMILES: [2H]c1c([2H])c([2H])c(-c2c(C(=O)Nc3ccccc3O)c(C(C)C)n(CC[C@@H]([O-])C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)c([2H])c1[2H].[Ca+2]
• InChI: InChI=1S/C33H34FN2O6.Ca/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41;/h3-15,20,24-25,38-39H,16-19H2,1-2H3,(H,35,42)(H,40,41);/q-1;+2/p-1/t24-,25-;/m1./s1/i3D,4D,5D,8D,9D
• InChIKey: REFHTOFNVPXNNU-FHADZASJSA-M
• XLogP: 3.67
• TPSA: 137.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of calcium (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate?

The IUPAC name of calcium (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate (CID 171700734) is calcium (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate.

What is the SMILES notation for calcium (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate?

The canonical SMILES for calcium (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate is [2H]c1c([2H])c([2H])c(-c2c(C(=O)Nc3ccccc3O)c(C(C)C)n(CC[C@@H]([O-])C[C@@H](O)CC(=O)[O-])c2-c2ccc(F)cc2)c([2H])c1[2H].[Ca+2].

What is the InChIKey of calcium (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate?

The InChIKey is REFHTOFNVPXNNU-FHADZASJSA-M. The full InChI is InChI=1S/C33H34FN2O6.Ca/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41;/h3-15,20,24-25,38-39H,16-19H2,1-2H3,(H,35,42)(H,40,41);/q-1;+2/p-1/t24-,25-;/m1./s1/i3D,4D,5D,8D,9D;.

What are the key properties of calcium (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate?

calcium (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate has a molecular weight of 617.74 g/mol, XLogP of 3.67, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for calcium (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxidoheptanoate is sourced from PubChem (CID 171700734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).