IUPAC name
(1R,3S,5E)-5-{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-methylidenecyclohexane-1,3-diol
SMILES
[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C(\[H])=C(/[H])[C@]([H])(C)C(C)C)=C1\C[C@@]([H])(O)C[C@]([H])(O)C1=C
Compound class
Bone Density Conservation Agents; Vitamins; Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins; Anti-Parathyroid Agents; Calcium Homeostasis;
Therapeutic area
Doxercalciferol is indicated for the treatment of secondary hyperparathyroidism in patients with chronic kidney disease on dialysis, as well as for the treatment of secondary hyperparathyroidism in patients with Stage 3 or Stage 4 chronic kidney disease.
Common name
Doxercalciferol
IUPAC name
(1R,3S,5E)-5-{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-methylidenecyclohexane-1,3-diol
SMILES
[H]\C(\C(\[H])=C1/CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C(\[H])=C(/[H])[C@]([H])(C)C(C)C)=C1\C[C@@]([H])(O)C[C@]([H])(O)C1=C
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+/m0/s1
FORMULA
C28H44O2
Common name
Doxercalciferol
IUPAC name
(1R,3S,5E)-5-{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-methylidenecyclohexane-1,3-diol
Molecular weight
412.648
clogP
6.623
clogS
-4.489
HBond Acceptor
2
HBond Donor
2
Total Polar Surface Area
40.46
Number of Rings
3
Rotatable Bond
5
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00074 | but-1-ene |
|
C(C)C=C | 0.0100 |
| FDBF00115 | 2-methylbutane |
|
C(C)(C)CC | 0.0103 |
| FDBF00116 | (E)-hex-3-ene |
|
C(C)C=CCC | 0.0024 |
| FDBF00117 | (3R)-3,4-dimethylpent-1-ene |
|
C(C)(C)C(C)C=C | 0.0010 |
| FDBF00118 | (E,5R)-5,6-dimethylhept-3-ene |
|
C(C)(C)C(C)C=CCC | 0.0010 |
