(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl undecanoate

• ChemBase ID: 167723
• Molecular Formular: C30H50O3
• Molecular Mass: 458.7162
• Monoisotopic Mass: 458.37599546
• SMILES: C1C(=O)C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@H](OC(=O)CCCCCCCCCC)CC2)C)C
• Canonical SMILES: CCCCCCCCCCC(=O)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)C2
• InChI: InChI=1S/C30H50O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h22,24-27H,4-21H2,1-3H3/t22-,24-,25-,26-,27-,29-,30-/m0/s1
• InChIKey: AOQIVBOEDICQDB-KNWHVVHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl undecanoate
• IUPAC Traditional name: (1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl undecanoate
• Synonyms: Dihydrotestosterone Undecanoate; (5α,17β)-17-[(1-Oxoundecyl)oxy]androstan-3-one; Androstanolone Undecanoate; 5α-Dihydro Testosterone Undecanoate

Database IDs

• CAS Number: 6804-12-2
• PubChem SID: 162261856
• PubChem CID: 56614500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.109468
• LogD (pH = 7.4): 8.109468
• Log P: 8.109468
• Molar Refractivity: 134.1895 cm^3
• Polarizability: 53.91213 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 68-70°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - D449600

A metabolite of Testosterone undecanoate.Controlled substance.

REFERENCES

• Houwing, N., et al.: Pharmacother., 23, 1257 (2003)
• Carrillo, M., et al.: Brain Res., 1249, 118 (2003)