propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-[(triethylsilyl)oxy]pentyl]-3,5-bis[(triethylsilyl)oxy]cyclopentyl]hept-5-enoate

• ChemBase ID: 172240
• Molecular Formular: C44H82O5Si3
• Molecular Mass: 775.37538
• Monoisotopic Mass: 774.54700532
• SMILES: [C@H]1([C@H]([C@@H](C[C@@H]1O[Si](CC)(CC)CC)O[Si](CC)(CC)CC)CC[C@H](CCc1ccccc1)O[Si](CC)(CC)CC)C/C=C\CCCC(=O)OC(C)C
• Canonical SMILES: CC[Si](O[C@H]1C[C@H]([C@@H]([C@H]1C/C=C\CCCC(=O)OC(C)C)CC[C@@H](O[Si](CC)(CC)CC)CCc1ccccc1)O[Si](CC)(CC)CC)(CC)CC
• InChI: InChI=1S/C44H82O5Si3/c1-12-50(13-2,14-3)47-39(33-32-38-28-24-23-25-29-38)34-35-41-40(30-26-21-22-27-31-44(45)46-37(10)11)42(48-51(15-4,16-5)17-6)36-43(41)49-52(18-7,19-8)20-9/h21,23-26,28-29,37,39-43H,12-20,22,27,30-36H2,1-11H3/b26-21-/t39-,40+,41+,42-,43+/m0/s1
• InChIKey: BDKOEHDXBRAVIY-ONPUMRPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-[(triethylsilyl)oxy]pentyl]-3,5-bis[(triethylsilyl)oxy]cyclopentyl]hept-5-enoate
• IUPAC Traditional name: isopropyl (5Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-phenyl-3-[(triethylsilyl)oxy]pentyl]-3,5-bis[(triethylsilyl)oxy]cyclopentyl]hept-5-enoate
• Synonyms: (5Z)-7-[(1R,2R,3R,5S)-2-[(3R)-5-Phenyl-3-[(triethylsilyl)oxy]pentyl]-3,5-bis[(triethylsilyl)oxy]cyclopentyl]-5-heptenoic Acid 1-Methylethyl Ester; Latanoprost Tris(triethylsilyl) Ether

Database IDs

• CAS Number: 477884-78-9
• PubChem SID: 164228150
• PubChem CID: 24884893

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 12.7007
• LogD (pH = 7.4): 12.7007
• Log P: 12.7007
• Molar Refractivity: 215.2025 cm^3
• Polarizability: 90.91912 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - L177390

Latanoprost derivative. Latanoprost related compound D.