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Alfacalcidol Impurity 36

CAT: 1299-RM-A060336-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A060336-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
87649-55-6
Synonyms
Tert-butyldimethyl (((S, E) -3- (2- ((1R,3aS,7aR, E) -7a-methyl-1- ((R) -6-methylheptan-2-yl) octahydro-4H-inden-4-ylidene) ethylidene) -4-methylenecyclohexyl) oxy) silane
Molecular Formula
C33H58OSi
Molecular Weight
498.91
Target Alternative Name
Alfacalcidol

Chemical Information

Silane, (1,1-dimethylethyl)dimethyl[[(3beta,5E,7E)-9,10-secocholesta-5,7,10(19)-trien-3-yl]oxy]-
CAS Number87649-55-6
PubChem CID15583634
IUPAC Name[(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
Molecular FormulaC33H58OSi
Molecular Weight498.9
Topological Polar Surface Area9.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity794
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C\3/C[C@H](CCC3=C)O[Si](C)(C)C(C)(C)C)C
InChI
InChI=1S/C33H58OSi/c1-24(2)13-11-14-26(4)30-20-21-31-27(15-12-22-33(30,31)8)17-18-28-23-29(19-16-25(28)3)34-35(9,10)32(5,6)7/h17-18,24,26,29-31H,3,11-16,19-23H2,1-2,4-10H3/b27-17+,28-18+/t26-,29+,30-,31+,33-/m1/s1
InChIKey
DWIUSINKAVTSCC-CECGAKQYSA-N
Chemical Structure
2D Structure
2D structure of Silane, (1,1-dimethylethyl)dimethyl[[(3beta,5E,7E)-9,10-secocholesta-5,7,10(19)-trien-3-yl]oxy]-
CAS: 87649-55-6
CID: 15583634
Formula: C33H58OSi
MW: 498.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight498.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count9
Exact Mass498.42569300
Monoisotopic Mass498.42569300
Topological Polar Surface Area9.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity794
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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