(1S,2R,8R,10R,11S,14R,15S)-8-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase ID: 159011
• Molecular Formular: C21H30O4
• Molecular Mass: 346.4605
• Monoisotopic Mass: 346.21440944
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](C[C@H]2O)[C@H]2[C@](CC1)([C@@H](CC2)OC(=O)C)C)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)O
• InChI: InChI=1S/C21H30O4/c1-12(22)25-19-5-4-15-14-11-18(24)17-10-13(23)6-8-20(17,2)16(14)7-9-21(15,19)3/h10,14-16,18-19,24H,4-9,11H2,1-3H3/t14-,15-,16-,18+,19+,20+,21-/m0/s1
• InChIKey: UKUUABXIPHZRPY-SBXZOHCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,8R,10R,11S,14R,15S)-8-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC Traditional name: (1S,2R,8R,10R,11S,14R,15S)-8-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• Synonyms: 6β,17β-Dihydroxy-9β,10α-androst-4-en-3-one 17-Acetate; 6β-Hydroxy-testosteron-17-acetate; 17β-Acetoxy 6β-Hydroxy Testosterone

Database IDs

• CAS Number: 4223-43-2
• PubChem SID: 162253146
• PubChem CID: 71312771

CALCULATED PROPERTIES

• Acid pKa: 14.545773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5757377
• LogD (pH = 7.4): 2.5757377
• Log P: 2.5757377
• Molar Refractivity: 95.0968 cm^3
• Polarizability: 37.714436 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate,
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A165790

Contolled substance. Testosterone (T155000) derivative.