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Eldecalcitol Impurity 16

CAT: 1299-RM-E120416-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E120416-04Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
200636-42-6
Synonyms
(Z) -2- ((3R,4R,5R) -3,5-bis ((tert-butyldimethylsilyl) oxy) -4- (3- ((tert-butyldimethylsilyl) oxy) propoxy) -2-methylenecyclohexylidene) ethan-1-ol
Molecular Formula
C30H62O5Si3
Molecular Weight
587.08
Target Alternative Name
Eldecalcitol
Product Name Synonym
(Z) -2- ((3R,4R,5R) -3,5-bis ((tert-butyldimethylsilyl) oxy) -4- (3- ((tert-butyldimethylsilyl) oxy) propoxy) -2-methylenecyclohexylidene) ethan-1-ol

Chemical Information

(Z)-2-((3R,4R,5R)-3,5-bis((tert-butyldimethylsilyl)oxy)-4-(3-((tert-butyldimethylsilyl)oxy)propoxy)-2-methylenecyclohexylidene)ethanol
CAS Number200636-42-6
PubChem CID131850843
IUPAC Name(2Z)-2-[(3R,4R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-methylidenecyclohexylidene]ethanol
Molecular FormulaC30H62O5Si3
Molecular Weight587.1
Topological Polar Surface Area57.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count14
Heavy Atom Count38
Formal Charge0
Complexity813
SMILES
CC(C)(C)[Si](C)(C)OCCCO[C@@H]1[C@@H](C/C(=C/CO)/C(=C)[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C30H62O5Si3/c1-23-24(18-19-31)22-25(34-37(13,14)29(5,6)7)27(26(23)35-38(15,16)30(8,9)10)32-20-17-21-33-36(11,12)28(2,3)4/h18,25-27,31H,1,17,19-22H2,2-16H3/b24-18-/t25-,26-,27-/m1/s1
InChIKey
LKDMRCVDAOOZGO-JZEAMISTSA-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)ethanol
CAS: 200636-42-6
CID: 131850843
Formula: C30H62O5Si3
MW: 587.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight587.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count14
Exact Mass586.39050468
Monoisotopic Mass586.39050468
Topological Polar Surface Area57.2 Ų
Heavy Atom Count38
Formal Charge0
Complexity813
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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