(1R,3S,5E)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

• ChemBase ID: 72694
• Molecular Formular: C28H44O2
• Molecular Mass: 412.64776
• Monoisotopic Mass: 412.33413065
• SMILES: C1[C@@H](C(=C)/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@H](C(C)C)C)C)C)/C[C@H]1O)O
• Canonical SMILES: O[C@H]1C[C@H](O)C(=C)/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@H](C(C)C)C)C)C)/C1
• InChI: InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12+/t19-,20-,24-,25-,26+,27+,28-/m1/s1
• InChIKey: HKXBNHCUPKIYDM-ZKVKAWQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5E)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
• IUPAC Traditional name: (1R,3S,5E)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
• Synonyms: Hectorol; Doxercalciferol

Database IDs

• CAS Number: 54573-75-0
• PubChem SID: 162037615
• PubChem CID: 46931009

CALCULATED PROPERTIES

• Acid pKa: 14.392874
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.746953
• LogD (pH = 7.4): 5.746953
• Log P: 5.746953
• Molar Refractivity: 130.3616 cm^3
• Polarizability: 50.44043 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S1467

Research Area: Plaque psoriasis
Biological Activity:
Doxercalciferol (Hectorol) is a synthetic analog of vitamin D. Doxercalciferol (Hectorol) is used for the treatment of secondary hyperparathyroidism. Doxercalciferol (Hectorol) acts to replace the deficient production of vitamin D metabolites. Doxercalciferol (Hectorol) is converted to an active vitamin D metabolite by the body and acts by reducing the production of excess PTH by the parathyroid gland. This reduces the development of metabolic bone disease. [1]

REFERENCES

• http://wiki.medpedia.com/Doxercalciferol