methyl 7-[(1R,2R,3R,5S)-5-(acetyloxy)-2-[(1E,5R)-5-(2H3)methyl-3-oxonon-1-en-1-yl]-3-(oxan-2-yloxy)cyclopentyl]-2-(phenylselanyl)heptanoate

• ChemBase ID: 159260
• Molecular Formular: C36H54O7Se
• Molecular Mass: 677.76976
• Monoisotopic Mass: 678.30347507
• SMILES: [C@H]1([C@H]([C@@H](C[C@@H]1OC(=O)C)OC1CCCCO1)/C=C/C(=O)C[C@@H](CCCC)C)CCCCCC([Se]c1ccccc1)C(=O)OC
• Canonical SMILES: CCCC[C@H](CC(=O)/C=C/[C@H]1[C@H](OC2CCCCO2)C[C@@H]([C@@H]1CCCCCC(C(=O)OC)[Se]c1ccccc1)OC(=O)C)C
• InChI: InChI=1S/C36H54O7Se/c1-5-6-15-26(2)24-28(38)21-22-31-30(32(42-27(3)37)25-33(31)43-35-20-13-14-23-41-35)18-11-8-12-19-34(36(39)40-4)44-29-16-9-7-10-17-29/h7,9-10,16-17,21-22,26,30-35H,5-6,8,11-15,18-20,23-25H2,1-4H3/b22-21+/t26-,30-,31-,32+,33-,34?,35?/m1/s1
• InChIKey: KLGQLKAYUVAKNF-KEQBOVAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-[(1R,2R,3R,5S)-5-(acetyloxy)-2-[(1E,5R)-5-(^2H₃)methyl-3-oxonon-1-en-1-yl]-3-(oxan-2-yloxy)cyclopentyl]-2-(phenylselanyl)heptanoate
• IUPAC Traditional name: methyl 7-[(1R,2R,3R,5S)-5-(acetyloxy)-2-[(1E,5R)-5-(^2H₃)methyl-3-oxonon-1-en-1-yl]-3-(oxan-2-yloxy)cyclopentyl]-2-(phenylselanyl)heptanoate
• Synonyms: (11α,13E,17S)-9-O-Acetyl-17,20-dimethyl-15-oxo-2-(phenylseleno)-11-O-tetrahydropyranyl-prosta-13-en-1-oic Acid-d3 Methyl Ester (Mixture of Diastereomers)

Database IDs

• PubChem SID: 162253395
• PubChem CID: 71312883

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.9871
• LogD (pH = 7.4): 6.9871
• Log P: 6.9871
• Molar Refractivity: 181.8284 cm^3
• Polarizability: 66.4168 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethanol; Methanol

DETAILS

Toronto Research Chemicals - A173817

Intermediate in the production of labelled Limaprost