(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-methylhept-5-enoic acid

C39H45NO5SSi — CID 67000767

About (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-methylhept-5-enoic acid

(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-methylhept-5-enoic acid (PubChem CID 67000767) has the molecular formula C39H45NO5SSi and a molecular weight of 667.94 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-methylhept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-methylhept-5-enoic acid
• PubChem CID: 67000767
• Molecular Formula: C39H45NO5SSi
• Molecular Weight: 667.94 g/mol
• Exact Mass: 667.28
• IUPAC Name: (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-methylhept-5-enoic acid
• SMILES: CC(CC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1nc2ccccc2s1)C(=O)O
• InChI: InChI=1S/C39H45NO5SSi/c1-27(38(43)44)16-8-5-13-21-30-31(34(42)26-33(30)41)24-25-35(37-40-32-22-14-15-23-36(32)46-37)45-47(39(2,3)4,28-17-9-6-10-18-28)29-19-11-7-12-20-29/h5-7,9-15,17-20,22-25,27,30-31,34-35,42H,8,16,21,26H2,1-4H3,(H,43,44)/b13-5-,25-24+/t27?,30-,31-,34-,35-/m1/s1
• InChIKey: BLMSXRZVJQXRIK-AKJYRYOLSA-N
• XLogP: 7.48
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.94
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-methylhept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-methylhept-5-enoic acid (CID 67000767) is (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-methylhept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-methylhept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-methylhept-5-enoic acid is CC(CC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1nc2ccccc2s1)C(=O)O.

What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-methylhept-5-enoic acid?

The InChIKey is BLMSXRZVJQXRIK-AKJYRYOLSA-N. The full InChI is InChI=1S/C39H45NO5SSi/c1-27(38(43)44)16-8-5-13-21-30-31(34(42)26-33(30)41)24-25-35(37-40-32-22-14-15-23-36(32)46-37)45-47(39(2,3)4,28-17-9-6-10-18-28)29-19-11-7-12-20-29/h5-7,9-15,17-20,22-25,27,30-31,34-35,42H,8,16,21,26H2,1-4H3,(H,43,44)/b13-5-,25-24+/t27?,30-,31-,34-,35-/m1/s1.

What are the key properties of (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-methylhept-5-enoic acid?

(Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-methylhept-5-enoic acid has a molecular weight of 667.94 g/mol, XLogP of 7.48, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,3R)-2-[(E,3R)-3-(1,3-benzothiazol-2-yl)-3-[tert-butyl(diphenyl)silyl]oxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-2-methylhept-5-enoic acid is sourced from PubChem (CID 67000767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).