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Calcifediol monohydrate 25mg

CAT: 0628-A15032-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A15032-25Size:25 mg
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CAS Number
63283-36-3

Chemical Information

Calcifediol (USAN:USP:INN:BAN)

Calcifediol monohydrate is a vitamin D.

CAS Number63283-36-3
PubChem CID6441383
IUPAC Name(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;hydrate
Molecular FormulaC27H46O3
Molecular Weight418.7
Topological Polar Surface Area41.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity655
SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C.O
InChI
InChI=1S/C27H44O2.H2O/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29;/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3;1H2/b21-11+,22-12-;/t20-,23+,24-,25+,27-;/m1./s1
InChIKey
WRLFSJXJGJBFJQ-WPUCQFJDSA-N
Chemical Structure
2D Structure
2D structure of Calcifediol (USAN:USP:INN:BAN)
CAS: 63283-36-3
CID: 6441383
Formula: C27H46O3
MW: 418.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass418.34469533
Monoisotopic Mass418.34469533
Topological Polar Surface Area41.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity655
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS3605389-01Calcifediol monohydrate
HY-32351A-01Calcifediol (monohydrate)
HY-32351ARCalcifediol (monohydrate) (Standard)
HY-32351ASCalcifediol-d6 (monohydrate)
HY-32351AS1-01Calcifediol-13C5 (monohydrate)
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