1beta-Calcitriol
Basic information
- CAS
66791-71-7- Standard SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@H]1O- InChIKey
GMRQFYUYWCNGIN-PEJFXWBPSA-N- Molecular formula
- C27H44O3
- Average molar mass
- 416.6 g/mol
- Monoisotopic mass
- 416.32904526
Overview
1β-calcitriol has been reported in Solanum glaucophyllum with data available.
Names & identifiers
- Preferred name
- 1beta-Calcitriol
- IUPAC
- cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
- English name
- 1-epi-Calcitriol
- Molecular formula
- C27H44O3
- Molecular weight
- 416.64
Names & synonyms
66791-71-71beta-Calcitriol1-Epicalcitriol1beta,25-DihydroxycholecalciferolIR1PLU81NA1beta,25-Dihydroxyvitamin-D3(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol1,3-Cyclohexanediol, 4-methylene-5-((2E)-2-((1R,3aS,4E,7aR)-octahydro-1-((1R)-5-hydroxy-1,5-dimethylhexyl)-7a-methyl-4H-inden-4-ylidene)ethylidene)-, (1R,3R)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol, (1beta,3beta,5Z,7E)-(1R,3R,5Z)-5-((2E)-2-((1R,3aS,7aR)-1-((2R)-6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene)ethylidene)-4-methylidenecyclohexane-1,3-diolRefChem:1057678Impurity B of Calcitriol
Show more names
1β-Calcitriol1β-OsteocalcinRocaltrol Impurity BCalcitriol impurity BImpurity B of Calcitrio
1-epi-CalcitriolCalcitriol EP Impurity BNS 8CHEMBL4099875Epi-Calcitriol(5Z,7E)-(1R,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triolUNII-IR1PLU81NACalcitriol impurity B [EP]
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 60.7 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 688
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302]
Physicochemical properties
- Boiling point
- 565 · 565.0±50.0 °C(Predicted)
- Density
- 1.06 · 1.06±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 14.43 · 14.43±0.40(Predicted)
- form
- Powder
- color
- White to yellow
- Stability
- Light Sensitive, Temperature Sensitive
- FDA UNII
- 1 PLU81NA · IR1PLU81NA
Chemistry & industry
Applications
UsesAn impurity of Calcitriol (C144500).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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