3-[(2Z)-9-(methanesulfonyloxy)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl methanesulfonate

• ChemBase ID: 166375
• Molecular Formular: C20H22O6S2
• Molecular Mass: 422.51508
• Monoisotopic Mass: 422.08578042
• SMILES: C1C(c2c(/C(=C\CCOS(=O)(=O)C)/c3c1cccc3)cccc2)OS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)OCC/C=C\1/c2ccccc2CC(c2c1cccc2)OS(=O)(=O)C
• InChI: InChI=1S/C20H22O6S2/c1-27(21,22)25-13-7-12-17-16-9-4-3-8-15(16)14-20(26-28(2,23)24)19-11-6-5-10-18(17)19/h3-6,8-12,20H,7,13-14H2,1-2H3/b17-12-
• InChIKey: CASBIBCXQBTFCK-ATVHPVEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2Z)-9-(methanesulfonyloxy)tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl methanesulfonate
• IUPAC Traditional name: 3-[(2Z)-9-(methanesulfonyloxy)tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl methanesulfonate
• Synonyms: cis-(+/-)-3’-Desmethylamino-3’-(methanesulfonyl)hydroxy-10-(methanesulfonyl)hydroxy Nortriptyline; (5Z)-5-[3-(Methanesulfonyl)hydroxy-propylidene]-5,11-dihydro-10H-dibenzo[a,d]cyclohepten-10-ol Methanesulfonate; cis-3'-Desmethylamino-3',10-di(methanesulfonyl)hydroxy Nortriptyline

Database IDs

• PubChem SID: 162260508
• PubChem CID: 71315710

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7423058
• LogD (pH = 7.4): 2.7423058
• Log P: 2.7423058
• Molar Refractivity: 116.8009 cm^3
• Polarizability: 43.500927 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - D290710

Intermediate in the preparation of Nortriptyline metabolites.