calcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate)

C48H58CaF2N2O12S2 — CID 24800938

IUPACcalcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate)
SMILESCC(C)c1cc(N(C)S(C)(=O)=O)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1cc(N(C)S(C)(=O)=O)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C24H30FNO6S.Ca/c2*1-15(2)22-11-18(26(3)33(4,31)32)12-23(16-5-7-17(25)8-6-16)21(22)10-9-19(27)13-20(28)14-24(29)30;/h2*5-12,15,19-20,27-28H,13-14H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;/t2*19-,20-;/m11./s1
InChIKeyLQMCGSYVQFXUNL-DOTHAJCASA-L
MW997.20 g/mol
LogP4.17
Rot. Bonds20

About calcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate)

calcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate) (PubChem CID 24800938) has the molecular formula C48H58CaF2N2O12S2 and a molecular weight of 997.20 g/mol. Its IUPAC name is calcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate).

Molecular Properties

Compound Namecalcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate)
PubChem CID24800938
Molecular FormulaC48H58CaF2N2O12S2
Molecular Weight997.20 g/mol
Exact Mass996.30
IUPAC Namecalcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate)
SMILESCC(C)c1cc(N(C)S(C)(=O)=O)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1cc(N(C)S(C)(=O)=O)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C24H30FNO6S.Ca/c2*1-15(2)22-11-18(26(3)33(4,31)32)12-23(16-5-7-17(25)8-6-16)21(22)10-9-19(27)13-20(28)14-24(29)30;/h2*5-12,15,19-20,27-28H,13-14H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;/t2*19-,20-;/m11./s1
InChIKeyLQMCGSYVQFXUNL-DOTHAJCASA-L
XLogP4.17
TPSA235.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.20
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of calcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate)?
The IUPAC name of calcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate) (CID 24800938) is calcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate).
What is the SMILES notation for calcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate)?
The canonical SMILES for calcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate) is CC(C)c1cc(N(C)S(C)(=O)=O)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1cc(N(C)S(C)(=O)=O)cc(-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-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate)?
The InChIKey is LQMCGSYVQFXUNL-DOTHAJCASA-L. The full InChI is InChI=1S/2C24H30FNO6S.Ca/c2*1-15(2)22-11-18(26(3)33(4,31)32)12-23(16-5-7-17(25)8-6-16)21(22)10-9-19(27)13-20(28)14-24(29)30;/h2*5-12,15,19-20,27-28H,13-14H2,1-4H3,(H,29,30);/q;;+2/p-2/b2*10-9+;/t2*19-,20-;/m11./s1.
What are the key properties of calcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate)?
calcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate) has a molecular weight of 997.20 g/mol, XLogP of 4.17, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((E,3R,5S)-7-[2-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]-6-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate) is sourced from PubChem (CID 24800938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).