Responsive image

Common name


Ergocalciferol

IUPAC name


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

SMILES


CC(C)[C@@H](C)\C=C\[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; Vitamin D and Analogues; CYP3A4 Inhibitors;

Therapeutic area


For use in the management of hypocalcemia and its clinical manifestations in patients with hypoparathyroidism, as well as for the treatment of familial hypophosphatemia (vitamin D resistant rickets). This drug has also been used in the treatment of nutritional rickets or osteomalacia, vitamin D dependent rickets, rickets or osteomalacia secondary to long-term high dose anticonvulsant therapy, early renal osteodystrophy, osteoporosis (in conjunction with calcium), and hypophosphatemia associated with Fanconi syndrome (with treatment of acidosis).

Common name


Ergocalciferol

IUPAC name


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

SMILES


CC(C)[C@@H](C)\C=C\[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/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1

FORMULA


C28H44O

Responsive image

Common name


Ergocalciferol

IUPAC name


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

Molecular weight


396.648

clogP


7.510

clogS


-5.309

HBond Acceptor


1

HBond Donor


1

Total Polar
Surface Area


20.23

Number of Rings


3

Rotatable Bond


5

Drug ID Common name Structure CAS SMILE Frequency
FDBF00007 propane Responsive image C(C)C 0.2412
FDBF00074 but-1-ene Responsive image C(C)C=C 0.0100
FDBF00115 2-methylbutane Responsive image C(C)(C)CC 0.0103
FDBF00116 (E)-hex-3-ene Responsive image C(C)C=CCC 0.0024
FDBF00117 (3R)-3,4-dimethylpent-1-ene Responsive image C(C)(C)C(C)C=C 0.0010
FDBF00118 (E,5R)-5,6-dimethylhept-3-ene Responsive image C(C)(C)C(C)C=CCC 0.0010
6 , 1