(1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl (2H21)undecanoate

• ChemBase ID: 174958
• Molecular Formular: C29H46O3
• Molecular Mass: 442.67374
• Monoisotopic Mass: 442.34469533
• SMILES: C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OC(=O)CCCCCCCCCC)C
• Canonical SMILES: CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
• InChI: InChI=1S/C29H46O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h20,23-27H,3-19H2,1-2H3/t23-,24+,25+,26-,27-,29-/m0/s1
• InChIKey: GRAAWEGTURLYKP-MVTMSODMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl (^2H₂₁)undecanoate
• IUPAC Traditional name: (1S,2R,10R,11S,14S,15S)-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl (^2H₂₁)undecanoate
• Synonyms: (17β)-17-[(1-Oxoundecyl)oxy]-estr-4-en-3-one-d21; Nandrolone Undecanoate-d21; Dynabolon-d21; Nandrolone 17β-Undecanoate-d21

Database IDs

• PubChem SID: 164230868
• PubChem CID: 71750928

CALCULATED PROPERTIES

• Acid pKa: 19.278885
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.7635865
• LogD (pH = 7.4): 7.7635865
• Log P: 7.7635865
• Molar Refractivity: 130.5411 cm^3
• Polarizability: 51.82931 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - N315072

Anabolic steroid.

REFERENCES

• Musshoff, F., et al.: J. For. Sci., 42, 1119 (1997)
• Pagonis, T., et al.: Clin. Toxicol., 46, 57 (1997)
• Sartorio, A., et al.: Eur. J. Endocrinol., 150, 511 (1997)