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Alfacalcidol EP Impurity B

CAT: 1299-RM-A060302-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A060302-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
63181-13-5
Synonyms
(1R,3R, Z) -5- ((E) -2- ((1R,3aS,7aR) -7a-methyl-1- ((R) -6-methylheptan-2-yl) hexahydro-1H-inden-4 (2H) -ylidene) ethylidene) -4-methylenecyclohexane-1,3-diol
Molecular Formula
C27H44O2
Molecular Weight
400.64
Target Alternative Name
Alfacalcidol
Product Name Synonym
(1R,3R, Z) -5- ((E) -2- ((1R,3aS,7aR) -7a-methyl-1- ((R) -6-methylheptan-2-yl) hexahydro-1H-inden-4 (2H) -ylidene) ethylidene) -4-methylenecyclohexane-1,3-diol

Chemical Information

1beta-Hydroxyvitamin D3/1beta-hydroxycholecalciferol
CAS Number63181-13-5
PubChem CID5283720
IUPAC Namecis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC27H44O2
Molecular Weight400.6
XLogP6.8
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity643
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@H](C3=C)O)O)C
InChI
InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26-,27-/m1/s1
InChIKey
OFHCOWSQAMBJIW-FLFCXVRSSA-N
Chemical Structure
2D Structure
2D structure of 1beta-Hydroxyvitamin D3/1beta-hydroxycholecalciferol
CAS: 63181-13-5
CID: 5283720
Formula: C27H44O2
MW: 400.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.6
XLogP36.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass400.334130642
Monoisotopic Mass400.334130642
Topological Polar Surface Area40.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity643
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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