(4aR,10bR)-8-[(4-ethyl-1,3-benzothiazol-2-yl)sulfanyl]-4,10b-dimethyl-1H,2H,3H,4H,4aH,5H,6H,10bH-benzo[f]quinolin-3-one

• ChemBase ID: 127924
• Molecular Formular: C24H26N2OS2
• Molecular Mass: 422.60604
• Monoisotopic Mass: 422.14865546
• SMILES: O=C1N(C)[C@@H]2CCc3cc(Sc4nc5c(cccc5s4)CC)ccc3[C@@]2(C)CC1
• Canonical SMILES: CCc1cccc2c1nc(s2)Sc1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC(=O)N1C
• InChI: InChI=1S/C24H26N2OS2/c1-4-15-6-5-7-19-22(15)25-23(29-19)28-17-9-10-18-16(14-17)8-11-20-24(18,2)13-12-21(27)26(20)3/h5-7,9-10,14,20H,4,8,11-13H2,1-3H3/t20-,24-/m1/s1
• InChIKey: VMGWGDPZHXPFTC-HYBUGGRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,10bR)-8-[(4-ethyl-1,3-benzothiazol-2-yl)sulfanyl]-4,10b-dimethyl-1H,2H,3H,4H,4aH,5H,6H,10bH-benzo[f]quinolin-3-one
• IUPAC Traditional name: izonsteride
• Synonyms: Izonsteride

Database IDs

• CAS Number: 176975-26-1
• PubChem SID: 162222241
• PubChem CID: 172988
• Chemspider ID: 151061
• Unique Ingredient Identifier: A5E8C36F34
• Wikipedia Title: Izonsteride

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4808354
• LogD (pH = 7.4): 6.4808526
• Log P: 6.4808526
• Molar Refractivity: 121.1714 cm^3
• Polarizability: 48.215473 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled