calcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride

C67H69CaF2N4NaO12 — CID 173062063

IUPACcalcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@H](CC(=O)[O-])OC(=O)O.[Ca+2].[H-].[Na+]
InChIInChI=1S/C34H35FN2O7.C33H35FN2O5.Ca.Na.H/c1-21(2)31-30(33(41)36-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(35)16-14-23)37(31)18-17-26(38)19-27(20-28(39)40)44-34(42)43;1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;/h3-16,21,26-27,38H,17-20H2,1-2H3,(H,36,41)(H,39,40)(H,42,43);3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;;/q;;+2;+1;-1/p-2/t2*26-,27-;;;/m11.../s1
InChIKeySRRKTJVIYVCDQN-DJNTWTPDSA-L
MW1223.37 g/mol
LogP7.40
Rot. Bonds25

About calcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride

calcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride (PubChem CID 173062063) has the molecular formula C67H69CaF2N4NaO12 and a molecular weight of 1223.37 g/mol. Its IUPAC name is calcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride.

Molecular Properties

Compound Namecalcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride
PubChem CID173062063
Molecular FormulaC67H69CaF2N4NaO12
Molecular Weight1223.37 g/mol
Exact Mass1222.44
IUPAC Namecalcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@H](CC(=O)[O-])OC(=O)O.[Ca+2].[H-].[Na+]
InChIInChI=1S/C34H35FN2O7.C33H35FN2O5.Ca.Na.H/c1-21(2)31-30(33(41)36-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(35)16-14-23)37(31)18-17-26(38)19-27(20-28(39)40)44-34(42)43;1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;/h3-16,21,26-27,38H,17-20H2,1-2H3,(H,36,41)(H,39,40)(H,42,43);3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;;/q;;+2;+1;-1/p-2/t2*26-,27-;;;/m11.../s1
InChIKeySRRKTJVIYVCDQN-DJNTWTPDSA-L
XLogP7.40
TPSA255.54 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001223.37
LogP ≤ 57.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze calcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride with MolForge

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Related Compounds

dicalcium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);hydride;hydrate
CID 172998627
sodium (3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 46783619
calcium bis((3R,5R)-7-[3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-yl(2,3-13C2)pyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 10582141
azanium 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 73059202
magnesium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);trihydrate
CID 24849182
calcium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);(2R)-propane-1,2-diol
CID 51041360
calcium;ethane-1,2-diamine;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 173116354
calcium;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate);propan-1-ol
CID 173125778
calcium;(3R,5R)-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
CID 87460392
calcium;(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173224535
calcium;7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxidoheptanoate;methylazanium
CID 53395282
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxy-2-oxoheptanoate
CID 87481679

Frequently Asked Questions

What is the IUPAC name of calcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride?
The IUPAC name of calcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride (CID 173062063) is calcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride.
What is the SMILES notation for calcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride?
The canonical SMILES for calcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@H](CC(=O)[O-])OC(=O)O.[Ca+2].[H-].[Na+].
What is the InChIKey of calcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride?
The InChIKey is SRRKTJVIYVCDQN-DJNTWTPDSA-L. The full InChI is InChI=1S/C34H35FN2O7.C33H35FN2O5.Ca.Na.H/c1-21(2)31-30(33(41)36-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(35)16-14-23)37(31)18-17-26(38)19-27(20-28(39)40)44-34(42)43;1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;;/h3-16,21,26-27,38H,17-20H2,1-2H3,(H,36,41)(H,39,40)(H,42,43);3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;;/q;;+2;+1;-1/p-2/t2*26-,27-;;;/m11.../s1.
What are the key properties of calcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride?
calcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride has a molecular weight of 1223.37 g/mol, XLogP of 7.40, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;(3R,5R)-3-carboxyoxy-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyheptanoate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;hydride is sourced from PubChem (CID 173062063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).