disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate

C33H35F2NNa2O8 — CID 14498223

About disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate

disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 14498223) has the molecular formula C33H35F2NNa2O8 and a molecular weight of 657.62 g/mol. Its IUPAC name is disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

• Compound Name: disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
• PubChem CID: 14498223
• Molecular Formula: C33H35F2NNa2O8
• Molecular Weight: 657.62 g/mol
• Exact Mass: 657.21
• IUPAC Name: disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
• SMILES: CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C33H37F2NO8.2Na/c1-19(2)36-28(13-11-24(37)15-26(39)17-30(41)42)32(20-3-7-22(34)8-4-20)33(21-5-9-23(35)10-6-21)29(36)14-12-25(38)16-27(40)18-31(43)44;;/h3-14,19,24-27,37-40H,15-18H2,1-2H3,(H,41,42)(H,43,44);;/q;2*+1/p-2/b13-11+,14-12+
• InChIKey: KZEAQBSSVCKQOJ-VCHVFRDLSA-L
• XLogP: -3.78
• TPSA: 166.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.62
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The IUPAC name of disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate (CID 14498223) is disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate.

What is the SMILES notation for disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The canonical SMILES for disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is CC(C)n1c(/C=C/C(O)CC(O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

The InChIKey is KZEAQBSSVCKQOJ-VCHVFRDLSA-L. The full InChI is InChI=1S/C33H37F2NO8.2Na/c1-19(2)36-28(13-11-24(37)15-26(39)17-30(41)42)32(20-3-7-22(34)8-4-20)33(21-5-9-23(35)10-6-21)29(36)14-12-25(38)16-27(40)18-31(43)44;;/h3-14,19,24-27,37-40H,15-18H2,1-2H3,(H,41,42)(H,43,44);;/q;2*+1/p-2/b13-11+,14-12+;;.

What are the key properties of disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate?

disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 657.62 g/mol, XLogP of -3.78, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(E)-7-[5-[(E)-6-carboxylato-3,5-dihydroxyhex-1-enyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 14498223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).