sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate

C30H33FNNaO4 — CID 160725707

About sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate (PubChem CID 160725707) has the molecular formula C30H33FNNaO4 and a molecular weight of 513.59 g/mol. Its IUPAC name is sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

• Compound Name: sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate
• PubChem CID: 160725707
• Molecular Formula: C30H33FNNaO4
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-])CCCc1ccccc1-2.[Na+]
• InChI: InChI=1S/C30H34FNO4.Na/c1-18(2)29-26(15-14-22(33)16-23(34)17-27(35)36)28(20-10-12-21(31)13-11-20)25-9-5-7-19-6-3-4-8-24(19)30(25)32-29;/h3-4,6,8,10-13,18,22-23,33-34H,5,7,9,14-17H2,1-2H3,(H,35,36);/q;+1/p-1/t22-,23-;/m1./s1
• InChIKey: PGVMAMHPFXDZMX-OHIDFYLOSA-M
• XLogP: 1.36
• TPSA: 93.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate?

The IUPAC name of sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate (CID 160725707) is sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate.

What is the SMILES notation for sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate?

The canonical SMILES for sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-])CCCc1ccccc1-2.[Na+].

What is the InChIKey of sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate?

The InChIKey is PGVMAMHPFXDZMX-OHIDFYLOSA-M. The full InChI is InChI=1S/C30H34FNO4.Na/c1-18(2)29-26(15-14-22(33)16-23(34)17-27(35)36)28(20-10-12-21(31)13-11-20)25-9-5-7-19-6-3-4-8-24(19)30(25)32-29;/h3-4,6,8,10-13,18,22-23,33-34H,5,7,9,14-17H2,1-2H3,(H,35,36);/q;+1/p-1/t22-,23-;/m1./s1.

What are the key properties of sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate?

sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate has a molecular weight of 513.59 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 160725707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).