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Eldecalcitol (Pre-Form)

CAT: 1299-RM-E120403-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E120403-04Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
201854-22-0
Synonyms
(1R,2R,3R) -5- ((Z) -2- ((1R,3aR,7aR) -1- ((R) -6-hydroxy-6-methylheptan-2-yl) -7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl) vinyl) -2- (3-hydroxypropoxy) -4-methylcyclohex-4-ene-1,3-diol
Molecular Formula
C30H50O5
Molecular Weight
490.72
Target Alternative Name
Eldecalcitol
Product Name Synonym
(1R,2R,3R) -5- ((Z) -2- ((1R,3aR,7aR) -1- ((R) -6-hydroxy-6-methylheptan-2-yl) -7a-methyl-2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl) vinyl) -2- (3-hydroxypropoxy) -4-methylcyclohex-4-ene-1,3-diol

Chemical Information

Eldecalcitol (pre-form)
CAS Number201854-22-0
PubChem CID69452749
IUPAC Name(1R,2R,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-2-(3-hydroxypropoxy)-4-methylcyclohex-4-ene-1,3-diol
Molecular FormulaC30H50O5
Molecular Weight490.7
XLogP4.1
Topological Polar Surface Area90.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count35
Formal Charge0
Complexity797
SMILES
CC1=C(C[C@H]([C@H]([C@@H]1O)OCCCO)O)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C
InChI
InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h10-12,20,24-28,31-34H,6-9,13-19H2,1-5H3/b12-11-/t20-,24-,25+,26-,27-,28-,30-/m1/s1
InChIKey
KXLYTOWHSZWHSQ-ZGSSKFJGSA-N
Chemical Structure
2D Structure
2D structure of Eldecalcitol (pre-form)
CAS: 201854-22-0
CID: 69452749
Formula: C30H50O5
MW: 490.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.7
XLogP34.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass490.36582469
Monoisotopic Mass490.36582469
Topological Polar Surface Area90.2 Ų
Heavy Atom Count35
Formal Charge0
Complexity797
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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