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Calcitriol EP Impurity B

CAT: 1299-RM-C081332-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C081332-01Size:10 mg
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CAS Number
66791-71-7
Synonyms
1β,25-Dihydroxy vitamin D3; 1-Epi-calcitriol; Rocaltrol Impurity B; 1,25-Dihydroxy Vitamin D3 Impurity B; (1R,3R, Z) -5- ((E) -2- ((1R,3aS,7aR) -1- ((R) -6-hydroxy-6-methylheptan-2-yl) -7a-methylhexahydro-1H-inden-4 (2H) -ylidene) ethylidene) -4-methylenecyclohexane-1,3-diol
Molecular Formula
C27H44O3
Molecular Weight
416.64
Target Alternative Name
Calcitriol
Product Name Synonym
1β,25-Dihydroxy vitamin D3; 1-Epi-calcitriol; Rocaltrol Impurity B; 1,25-Dihydroxy Vitamin D3 Impurity B; (1R,3R, Z) -5- ((E) -2- ((1R,3aS,7aR) -1- ((R) -6-hydroxy-6-methylheptan-2-yl) -7a-methylhexahydro-1H-inden-4 (2H) -ylidene) ethylidene) -4-methylenecyclohexane-1,3-diol

Chemical Information

1beta-Calcitriol

1β-calcitriol has been reported in Solanum glaucophyllum with data available.

CAS Number66791-71-7
PubChem CID5283741
IUPAC Namecis-(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
Molecular FormulaC27H44O3
Molecular Weight416.6
XLogP5.1
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity688
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@H](C3=C)O)O)C
InChI
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25-,27-/m1/s1
InChIKey
GMRQFYUYWCNGIN-PEJFXWBPSA-N
Chemical Structure
2D Structure
2D structure of 1beta-Calcitriol
CAS: 66791-71-7
CID: 5283741
Formula: C27H44O3
MW: 416.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.6
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass416.32904526
Monoisotopic Mass416.32904526
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity688
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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