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Calcitriol Impurity 69

CAT: 1299-RM-C081369-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C081369-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
81506-41-4
Synonyms
(1R,3aR,7aR) -7a-methyl-1- ((R) -6-methyl-6- ((trimethylsilyl) oxy) heptan-2-yl) octahydro-4H-inden-4-one
Molecular Formula
C21H40O2Si
Molecular Weight
352.63
Target Alternative Name
Eldecalcitol

Chemical Information

Idecalcitol CD ring (tms)
CAS Number81506-41-4
PubChem CID170838250
IUPAC Name(3aS,7aR)-7a-methyl-1-(6-methyl-6-trimethylsilyloxyheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
Molecular FormulaC21H40O2Si
Molecular Weight352.6
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count24
Formal Charge0
Complexity451
SMILES
CC(CCCC(C)(C)O[Si](C)(C)C)C1CC[C@H]2[C@@]1(CCCC2=O)C
InChI
InChI=1S/C21H40O2Si/c1-16(10-8-14-20(2,3)23-24(5,6)7)17-12-13-18-19(22)11-9-15-21(17,18)4/h16-18H,8-15H2,1-7H3/t16?,17?,18-,21-/m1/s1
InChIKey
RLUMJOAIRSOFNQ-YMPMHWPESA-N
Chemical Structure
2D Structure
2D structure of Idecalcitol CD ring (tms)
CAS: 81506-41-4
CID: 170838250
Formula: C21H40O2Si
MW: 352.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight352.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass352.27975705
Monoisotopic Mass352.27975705
Topological Polar Surface Area26.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity451
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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