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Calcitriol Impurity 50

CAT: 1299-RM-C081350-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C081350-01Size:10 mg
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CAS Number
147351-85-7
Synonyms
(1R,3aR,4S,7aR) -7a-methyl-1- ((R) -6-methylhept-5-en-2-yl) octahydro-1H-inden-4-ol
Molecular Formula
C18H32O
Molecular Weight
264.45
Target Alternative Name
Calcitriol
Product Name Synonym
(1R,3aR,4S,7aR) -7a-methyl-1- ((R) -6-methylhept-5-en-2-yl) octahydro-1H-inden-4-ol

Chemical Information

Calcitriol Impurity 50
CAS Number147351-85-7
PubChem CID176484819
IUPAC Name(1R,3aR,4S,7aR)-7a-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
Molecular FormulaC18H32O
Molecular Weight264.4
XLogP5.8
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count19
Formal Charge0
Complexity329
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC[C@@H]2O)C
InChI
InChI=1S/C18H32O/c1-13(2)7-5-8-14(3)15-10-11-16-17(19)9-6-12-18(15,16)4/h7,14-17,19H,5-6,8-12H2,1-4H3/t14-,15-,16+,17+,18-/m1/s1
InChIKey
XLIUMZXJHFBIDC-DFBDCSAJSA-N
Chemical Structure
2D Structure
2D structure of Calcitriol Impurity 50
CAS: 147351-85-7
CID: 176484819
Formula: C18H32O
MW: 264.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight264.4
XLogP35.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass264.245315640
Monoisotopic Mass264.245315640
Topological Polar Surface Area20.2 Ų
Heavy Atom Count19
Formal Charge0
Complexity329
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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