Calcifediol

CAT: 0572-TRC-C125700-5MGSize: 5 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-C125700-5MGSize:5 mg

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CAS Number

19356-17-3

Synonyms

1H-Indene-1-pentanol, 4-[(2Z)-2-[(5S)-5-hydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-α,α,ε,7a-tetramethyl-, (εR,1R,3aS,4E,7aR)-; 9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, (3β,5Z,7E)- (9CI); 9,10-Secocholesta-5,7,10(19)-triene-3β,25-diol (8CI); (εR,1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-Hydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-α,α,ε,7a-tetramethyl-1H-indene-1-pentanol; 25-HCC; 25-Hydroxycholecalciferol; 25-Hydroxyl-vitamin D3; 25-Hydroxyvitamin D; 25-Hydroxyvitamin D3; 5,6-cis-25-Hydroxyvitamin D3; Calcidiol; Calcifediol; Calderol; Cholecalciferol, 25-hydroxy-; Dedrogyl; Didrogyl; Hidroferol; Hy-D; Ro 8-8892; Rovimix Hy-D; U 32070E

Hazard Statement

Fatal if swallowed; UN number: UN2811; Packing Group: II

Purity

>95% (HPLC)

Smiles

C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@@H](O)CCC3=C)\CCC[C@]12C

Molecular Formula

C27 H44 O2

Molecular Weight

400.64

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

Additionnal Information

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

Shipping Conditions

Ice Packs

Storage Conditions

-20°C

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Calcidiol is a hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group.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 Number	19356-17-3
PubChem CID	5283731
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 Formula	C27H44O2
Molecular Weight	400.6
XLogP	6.2
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	29
Formal Charge	0
Complexity	655

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

CAS: 19356-17-3

CID: 5283731

Formula: C27H44O2

MW: 400.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	400.6
XLogP3	6.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	400.334130642
Monoisotopic Mass	400.334130642
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	655
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
B2140-25	Calcifediol

Calcifediol

Chemical Information

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