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Eldecalcitol Impurity 23

CAT: 1299-RM-E120423-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E120423-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1101133-78-1
Synonyms
((Z) -2- ((3R,4S,5R) -3,5-bis ((tert-butyldimethylsilyl) oxy) -4- (3- ((tert-butyldimethylsilyl) oxy) propoxy) -2-methylenecyclohexylidene) ethyl) diphenylphosphine oxide
Molecular Formula
C42H71O5PSi3
Molecular Weight
771.25
Target Alternative Name
Eldecalcitol

Chemical Information

((Z)-2-((3R,4R,5R)-3,5-bis((tert-butyldimethylsilyl)oxy)-4-(3-((tert-butyldimethylsilyl)oxy)propoxy)-2-methylenecyclohexylidene)ethyl)diphenylphosphine oxide
CAS Number1101133-78-1
PubChem CID72456255
IUPAC Name3-[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(2-diphenylphosphorylethylidene)-3-methylidenecyclohexyl]oxypropoxy-tert-butyl-dimethylsilane
Molecular FormulaC42H71O5PSi3
Molecular Weight771.2
Topological Polar Surface Area54
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count17
Heavy Atom Count51
Formal Charge0
Complexity1190
SMILES
CC(C)(C)[Si](C)(C)OCCCOC1C(CC(=CCP(=O)(C2=CC=CC=C2)C3=CC=CC=C3)C(=C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C42H71O5PSi3/c1-33-34(28-31-48(43,35-24-19-17-20-25-35)36-26-21-18-22-27-36)32-37(46-50(13,14)41(5,6)7)39(38(33)47-51(15,16)42(8,9)10)44-29-23-30-45-49(11,12)40(2,3)4/h17-22,24-28,37-39H,1,23,29-32H2,2-16H3
InChIKey
DCCWLTTWSBJXFK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ((Z)-2-((3R,4R,5R)-3,5-bis((tert-butyldimethylsilyl)oxy)-4-(3-((tert-butyldimethylsilyl)oxy)propoxy)-2-methylenecyclohexylidene)ethyl)diphenylphosphine oxide
CAS: 1101133-78-1
CID: 72456255
Formula: C42H71O5PSi3
MW: 771.2
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight771.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count17
Exact Mass770.43469196
Monoisotopic Mass770.43469196
Topological Polar Surface Area54 Ų
Heavy Atom Count51
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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