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Eldecalcitol Impurity 31

CAT: 1299-RM-E120431-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E120431-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2106839-39-6
Synonyms
(1R,3aR,7aR) -1- ((R, E) -5-cyclopropyl-5-oxopent-3-en-2-yl) -7a-methyloctahydro-4H-inden-4-one
Molecular Formula
C18H26O2
Molecular Weight
274.4
Target Alternative Name
Eldecalcitol

Chemical Information

Eldecalcitol Impurity 32
CAS Number2106839-39-6
PubChem CID176484813
IUPAC Name(1R,3aR,7aR)-1-[(E,2R)-5-cyclopropyl-5-oxopent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
Molecular FormulaC18H26O2
Molecular Weight274.4
XLogP3.4
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity446
SMILES
C[C@H](/C=C/C(=O)C1CC1)[C@H]2CC[C@@H]3[C@@]2(CCCC3=O)C
InChI
InChI=1S/C18H26O2/c1-12(5-10-16(19)13-6-7-13)14-8-9-15-17(20)4-3-11-18(14,15)2/h5,10,12-15H,3-4,6-9,11H2,1-2H3/b10-5+/t12-,14-,15+,18-/m1/s1
InChIKey
JESRKYBNZKGBTG-CAQGOKEASA-N
Chemical Structure
2D Structure
2D structure of Eldecalcitol Impurity 32
CAS: 2106839-39-6
CID: 176484813
Formula: C18H26O2
MW: 274.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight274.4
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass274.193280068
Monoisotopic Mass274.193280068
Topological Polar Surface Area34.1 Ų
Heavy Atom Count20
Formal Charge0
Complexity446
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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