(2S,3S)-2-(4-{2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol

• ChemBase ID: 1710
• Molecular Formular: C28H31NO4S
• Molecular Mass: 477.61504
• Monoisotopic Mass: 477.19737948
• SMILES: C[C@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@H]2c2ccc(O)cc2)C[C@@H]1C
• Canonical SMILES: Oc1ccc(cc1)[C@@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OCCN1C[C@@H]([C@H](C1)C)C
• InChI: InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27-,28-/m0/s1
• InChIKey: COJFASLRENZFLP-HVYZTVOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-(4-{2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy}phenyl)-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
• IUPAC Traditional name: compound 16
• Synonyms: Compound 15; Compound 16

Database IDs

• PubChem SID: 162103326
• PubChem CID: 46936266

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.151058
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5541134
• LogD (pH = 7.4): 3.8174434
• Log P: 5.136556
• Molar Refractivity: 136.9804 cm^3
• Polarizability: 53.608665 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.94
• LOG S: -5.67
• Solubility (Water): 1.02e-03 g/l

DETAILS

DrugBank - DB02634

Drug information: experimental

DrugBank - DB01943

Drug information: experimental