Calcipotriol, anhydrous impurity A [EP]
Basic information
- CAS
126860-83-1- Standard SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/C(=O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O- InChIKey
KKDBQSPKXAUHPH-NRCQPIEOSA-N- Molecular formula
- C27H38O3
- Average molar mass
- 410.6 g/mol
- Monoisotopic mass
- 410.28209507
Names & identifiers
- Preferred name
- Calcipotriol, anhydrous impurity A [EP]
- IUPAC
- (E,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one
- English name
- (5Z,7E,22E)-9,10-Seco-26,27-cyclo-1α,3β-dihydroxycholesta-5,7,10(19),22-tetren-24-one
- Molecular formula
- C27H38O3
- Molecular weight
- 410.59
Names & synonyms
126860-83-1Calcipotriol, anhydrous impurity A [EP]MC-1046MC 1046UNII-G70BS4HF9ZG70BS4HF9ZCalcipotriol EP Impurity A(E,4R)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-oneCalcipotriol, anhydrous specified impurity A [EP](2E,4R)-1-Cyclopropyl-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]-2-penten-1-one(5Z,7E,22E)-24-Cyclopropyl-1alpha,3beta-dihydroxy-9,10-secochola-5,7,10(19),22-tetraen-24-one9,10-Secochola-5,7,10(19),22-tetraen-24-one, 24-cyclopropyl-1,3-dihydroxy-, (1alpha,3beta,5Z,7E,22E)-
Show more names
Carbotriol impurity A24-carbonyl-CalcipotriolCarpotriol EP Impurity AIMpurity A of CalcipotriolCalcipotriol, anhydrous impurity ACalcipotriol EP Impurity A: Ketone analogCalcipotriol Impurity 1(Calcipotriol EP Impurity A)
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 784
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302]
Physicochemical properties
- Boiling point
- 584.2 · 584.2±50.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- storage temp.
- 4 °C, · 4°C, protect from light, stored under nitrogen,unstable in solution, ready to use.
- solubility
- Soluble in DMSO
- form
- Powder
- pka
- 14.43 · 14.43±0.40(Predicted)
- color
- Light yellow to yellow
- InChIKey
- KKDBQSPKXAUHPH-NRCQPIEOSA-N
- SMILES
- C(C1CC1)(=O)/C=C/[C@H]([C@@H]1[C@]2(C)[C@]([H])(/C(=C/C=C3/C[C@@H](O)C[C@H](O)C/3=C)/CCC2)CC1)C
- FDA UNII
- 70 BS4HF9Z · G70BS4HF9Z
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
Chemistry & industry
Applications
UsesMC 1046 is a vitamin D3 analogue with similar effects. Impurity of Calcipotriol (C144200), an antipsoriatic.
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Compound notes
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