Responsive image

Common name


Cholecalciferol

IUPAC name


(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

SMILES


CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

Compound class


Bone Density Conservation Agents; Vitamins; Antithyroid Agents; Vitamin D; Antihypocalcemic Agents; Alimentary Tract and Metabolism; Musculo-Skeletal System; Vitamin D and Analogues; Drugs Affecting Bone Structure and Mineralization; Drugs for Treatment of Bone Diseases; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors;

Therapeutic area


For the treatment of vitamin D deficiency or insufficiency, refractory rickets (vitamin D resistant rickets), familial hypophosphatemia and hypoparathyroidism, and in the management of hypocalcemia and renal osteodystrophy in patients with chronic renal failure undergoing dialysis. Also used in conjunction with calcium in the management and prevention of primary or corticosteroid-induced osteoporosis.

Common name


Cholecalciferol

IUPAC name


(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

SMILES


CC(C)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C

INCHI


InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1

FORMULA


C27H44O

Responsive image

Common name


Cholecalciferol

IUPAC name


(1S,3Z)-3-{2-[(1R,3aS,4E,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

Molecular weight


384.638

clogP


7.449

clogS


-6.007

HBond Acceptor


1

HBond Donor


1

Total Polar
Surface Area


20.23

Number of Rings


3

Rotatable Bond


6

Drug ID Common name Structure CAS SMILE Frequency
FDBF00007 propane Responsive image C(C)C 0.2412
FDBF00012 isobutane Responsive image C(C)(C)C 0.0611
FDBF00067 butane Responsive image CCCC 0.0680
FDBF00081 pentane Responsive image CCCCC 0.0316
FDBF00115 2-methylbutane Responsive image C(C)(C)CC 0.0103
FDBF00124 2-methylpentane Responsive image C(C)CC(C)C 0.0052
6 , 1