(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxo-6-oxatetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl benzoate

• ChemBase ID: 161842
• Molecular Formular: C25H30O4
• Molecular Mass: 394.5033
• Monoisotopic Mass: 394.21440944
• SMILES: C1C(=O)OC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1OC(=O)c1ccccc1)C
• Canonical SMILES: O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2OC(=O)c2ccccc2)C)O1)C
• InChI: InChI=1S/C25H30O4/c1-24-14-12-19-17(8-10-20-25(19,2)15-13-22(26)28-20)18(24)9-11-21(24)29-23(27)16-6-4-3-5-7-16/h3-7,10,17-19,21H,8-9,11-15H2,1-2H3/t17-,18-,19-,21-,24-,25+/m0/s1
• InChIKey: ITVCSVFIMJJFFZ-ROECFKKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxo-6-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl benzoate
• IUPAC Traditional name: (1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxo-6-oxatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl benzoate
• Synonyms: (4aR,4bS,6aS,7S,9aS,9bS)-7-(Benzoyloxy)-4,4a,4b,5,6,6a,7,8,9,9a,9b,10-dodecahydro-4a,6a-dimethyl-cyclopenta[5,6]naphtho[2,1-b]pyran-2(3H)-one; (17β)-17-(Benzoyloxy)-4-oxaandrost-5-en-3-one

Database IDs

• CAS Number: 71996-13-9
• PubChem SID: 162255977
• PubChem CID: 71313901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0436435
• LogD (pH = 7.4): 5.0436435
• Log P: 5.0436435
• Molar Refractivity: 111.2194 cm^3
• Polarizability: 43.662254 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B287480

Testosterone derivative.