
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

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 |
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C(C)C | 0.2412 |
FDBF00074 | but-1-ene |
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C(C)C=C | 0.0100 |
FDBF00115 | 2-methylbutane |
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C(C)(C)CC | 0.0103 |
FDBF00116 | (E)-hex-3-ene |
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C(C)C=CCC | 0.0024 |
FDBF00117 | (3R)-3,4-dimethylpent-1-ene |
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C(C)(C)C(C)C=C | 0.0010 |
FDBF00118 | (E,5R)-5,6-dimethylhept-3-ene |
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C(C)(C)C(C)C=CCC | 0.0010 |