Calcipotriol, (5E)-
trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Also Known As: Calcipotriol|(5E)-Calcipotriol|calcipotriene|(5E)-Calcipotriene|Calcipotriol Impurity C|5,6-trans-Calcipotriol|Calciptriol|Calcitrene|Daivonex|Psorcutan|Dovonex|Sorilux|Calcipotriol, (5E)-|Calcipotriol EP Impurity C|Calcipotriene [USAN]|5,6 Trans-Calcipotriol|PRI 2205|PRI-2205|BIDD:GT0282|Calcipotriene Related Compound C|CS-M0059|Calcipotriol, anhydrous impurity C [EP]|Calcipotriol, anhydrous impurity C|Calcipotriol Impurity C (Standard)|PRI 2201|Tox21_112469|HY-75035R|MC 903|Tox21_112469_1|CALCIPOTRIOL IMPURITY C [EP IMPURITY]
| Molecular Formula | C27H40O3 |
|---|---|
| Molecular Weight | 412.29776 g/mol |
| LogP | 5.0906 |
| Topological Polar Surface Area | 60.69 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 412.29776 |
| Monoisotopic Mass | 412.29776 |
| Heavy Atoms | 30 |
| Complexity | 743.20715 |
Chemical Identifiers
| CAS Number | 910133-70-9 |
|---|---|
| SMILES | C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C\4/C[C@H](C[C@@H](C4=C)O)O)C |
Product Overview
Calcipotriol, (5E)- (CAS 910133-70-9), with molecular formula C27H40O3 and molecular weight 412.29776 g/mol. IUPAC: trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
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