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Alfacalcidol Impurity 13

CAT: 1299-RM-A060313-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A060313-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2227309-93-3
Synonyms
(1R,3S, Z) -5- (((1R,3aR,3'R,4R,7aR) -7a-methyl-1- ((R) -6-methylheptan-2-yl) octahydrospiro[indene-4,2'-oxiran]-3'-yl) methylene) -4-methylenecyclohexane-1,3-diol
Molecular Formula
C27H44O3
Molecular Weight
416.65
Target Alternative Name
Alfacalcidol
Product Name Synonym
(1R,3S, Z) -5- (((1R,3aR,3'R,4R,7aR) -7a-methyl-1- ((R) -6-methylheptan-2-yl) octahydrospiro[indene-4,2'-oxiran]-3'-yl) methylene) -4-methylenecyclohexane-1,3-diol

Chemical Information

1-Hydroxy-7,8-epoxy-vitamin D3
CAS Number2227309-93-3
PubChem CID169441623
IUPAC Nametrans-(1R,3S,5Z)-5-[[(1R,2'R,3aR,4R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]spiro[2,3,3a,5,6,7-hexahydro-1H-indene-4,3'-oxirane]-2'-yl]methylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC27H44O3
Molecular Weight416.6
XLogP5.8
Topological Polar Surface Area53
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity682
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC[C@]23[C@H](O3)/C=C\4/C[C@H](C[C@@H](C4=C)O)O)C
InChI
InChI=1S/C27H44O3/c1-17(2)8-6-9-18(3)22-10-11-24-26(22,5)12-7-13-27(24)25(30-27)15-20-14-21(28)16-23(29)19(20)4/h15,17-18,21-25,28-29H,4,6-14,16H2,1-3,5H3/b20-15-/t18-,21-,22-,23+,24-,25-,26-,27-/m1/s1
InChIKey
WWTNWZNWWAXQTJ-GSKAFWDHSA-N
Chemical Structure
2D Structure
2D structure of 1-Hydroxy-7,8-epoxy-vitamin D3
CAS: 2227309-93-3
CID: 169441623
Formula: C27H44O3
MW: 416.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.6
XLogP35.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass416.32904526
Monoisotopic Mass416.32904526
Topological Polar Surface Area53 Ų
Heavy Atom Count30
Formal Charge0
Complexity682
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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