1,3-bis(propan-2-yl)-1-[(1S,2R,7R,10S,11S,14S,15S)-2,6,15-trimethyl-5-oxo-6-azatetracyclo[8.7.0.02,7.011,15]heptadecane-14-carbonyl]urea

• ChemBase ID: 130065
• Molecular Formular: C27H45N3O3
• Molecular Mass: 459.6645
• Monoisotopic Mass: 459.34609232
• SMILES: O=C(NC(C)C)N(C(=O)[C@@H]1[C@]2(CC[C@H]3[C@H]([C@@H]2CC1)CC[C@H]1N(C(=O)CC[C@]31C)C)C)C(C)C
• Canonical SMILES: CC(NC(=O)N(C(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)N2C)C(C)C)C
• InChI: InChI=1S/C27H45N3O3/c1-16(2)28-25(33)30(17(3)4)24(32)21-10-9-19-18-8-11-22-27(6,15-13-23(31)29(22)7)20(18)12-14-26(19,21)5/h16-22H,8-15H2,1-7H3,(H,28,33)/t18-,19-,20-,21+,22+,26-,27+/m0/s1
• InChIKey: WMPQMBUXZHMEFZ-YJPJVVPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(propan-2-yl)-1-[(1S,2R,7R,10S,11S,14S,15S)-2,6,15-trimethyl-5-oxo-6-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-14-carbonyl]urea
• IUPAC Traditional name: turosteride
• Synonyms: 1-(4-methyl-3-oxo-4-aza-5-alpha-androstane-17-beta-carbonyl)-1,3- diisopropylurea; Turosteride

Database IDs

• CAS Number: 137099-09-3
• PubChem SID: 162224350
• PubChem CID: 65986
• Chemspider ID: 59380
• Unique Ingredient Identifier: LU1LTK666W
• Wikipedia Title: Turosteride

CALCULATED PROPERTIES

• Acid pKa: 15.038802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6709065
• LogD (pH = 7.4): 3.6709096
• Log P: 3.6709096
• Molar Refractivity: 129.6679 cm^3
• Polarizability: 51.170498 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Non-regulated