calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)

C50H66CaF2N6O14S2 — CID 71315656

About calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)

calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) (PubChem CID 71315656) has the molecular formula C50H66CaF2N6O14S2 and a molecular weight of 1117.31 g/mol. Its IUPAC name is calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate).

Molecular Properties

• Compound Name: calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
• PubChem CID: 71315656
• Molecular Formula: C50H66CaF2N6O14S2
• Molecular Weight: 1117.31 g/mol
• Exact Mass: 1116.37
• IUPAC Name: calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
• SMILES: CC(C)c1nc(N(C)S(=O)(=O)CC(C)(C)O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(=O)(=O)CC(C)(C)O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C25H34FN3O7S.Ca/c2*1-15(2)22-20(11-10-18(30)12-19(31)13-21(32)33)23(16-6-8-17(26)9-7-16)28-24(27-22)29(5)37(35,36)14-25(3,4)34;/h2*6-11,15,18-19,30-31,34H,12-14H2,1-5H3,(H,32,33);/q;;+2/p-2/b2*11-10+;/t2*18-,19-;/m11./s1
• InChIKey: SMYOVFJEKJPZQC-YFPLZLEBSA-L
• XLogP: 2.04
• TPSA: 327.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.31
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)?

The IUPAC name of calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) (CID 71315656) is calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate).

What is the SMILES notation for calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)?

The canonical SMILES for calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) is CC(C)c1nc(N(C)S(=O)(=O)CC(C)(C)O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1nc(N(C)S(=O)(=O)CC(C)(C)O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2].

What is the InChIKey of calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)?

The InChIKey is SMYOVFJEKJPZQC-YFPLZLEBSA-L. The full InChI is InChI=1S/2C25H34FN3O7S.Ca/c2*1-15(2)22-20(11-10-18(30)12-19(31)13-21(32)33)23(16-6-8-17(26)9-7-16)28-24(27-22)29(5)37(35,36)14-25(3,4)34;/h2*6-11,15,18-19,30-31,34H,12-14H2,1-5H3,(H,32,33);/q;;+2/p-2/b2*11-10+;/t2*18-,19-;/m11./s1.

What are the key properties of calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)?

calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) has a molecular weight of 1117.31 g/mol, XLogP of 2.04, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate) is sourced from PubChem (CID 71315656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).