(1S,2S,4Z,7S,10R,11S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase ID: 797591
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C\O)/C[C@]4(C)[C@H]3CC[C@]12C
• Canonical SMILES: O/C=C\1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
• InChI: InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1
• InChIKey: ICMWWNHDUZJFDW-DHODBPELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,4Z,7S,10R,11S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC Traditional name: anadrol
• Synonyms: Oxymetholone

Database IDs

• CAS Number: 434-07-1

CALCULATED PROPERTIES

• Acid pKa: 8.865246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5525422
• LogD (pH = 7.4): 3.5381052
• Log P: 3.5527294
• Molar Refractivity: 94.5969 cm^3
• Polarizability: 37.560345 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%