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Calcifediol

CAT: 1596-AR-C01089-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C01089-01Size:10 Units
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CAS Number
19356-17-3
Synonyms
(S, Z) -3- ((E) -2- ((1R,3aS,7aR) -1- ((R) -6-hydroxy-6-methylheptan-2-yl) -7a-methylhexahydro-1H-inden-4 (2H) -ylidene) ethylidene) -4-methylenecyclohexanol; (3?,5Z,7E) -9,10-Secocholesta-5,7,10 (19) -triene-3,25-diol; 25-Hydroxycholecalciferol; 25-Hydroxyvitamin D; 25-Hydroxyvitamin D3; Calcidiol; Didrogyl; Hidroferol; Ro 8-8892; (3b,5Z,7E) - 9,10-Secocholesta-5,7,10 (19) -triene-3,25-diol; Calcifediolum [INN-Latin]; Rovimix Hy-D; Didrogyl; Hidroferol
Molecular Formula
C27H44O2
Molecular Weight
400.65
API Name
Calcifediol

Chemical Information

25-Hydroxyvitamin D3

Calcidiol is a hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3. It has a role as a metabolite, a bone density conservation agent, a nutraceutical, a mouse metabolite and a human metabolite. It is a diol, a hydroxycalciol and a member of D3 vitamins.

CAS Number19356-17-3
PubChem CID5283731
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
Molecular FormulaC27H44O2
Molecular Weight400.6
XLogP6.2
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count29
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
InChI
InChI=1S/C27H44O2/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/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
InChIKey
JWUBBDSIWDLEOM-DTOXIADCSA-N
Chemical Structure
2D Structure
2D structure of 25-Hydroxyvitamin D3
CAS: 19356-17-3
CID: 5283731
Formula: C27H44O2
MW: 400.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.6
XLogP36.2
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
Complexity655
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
B2140-25Calcifediol

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