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1α,25-Dihydroxyprevitamin D3

CAT: 0013-GTR19235774-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19235774-01Size:10 mg
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Description
1α,25-Dihydroxycholecalciferol (Calcitriol) is the active hormonal form of vitamin D3. It is a key regulator of calcium and phosphate homeostasis, widely used in research on bone biology, cell differentiation, and immune modulation in both in vitro and in vivo experimental models.
CAS Number
57102-09-7
Field of Research
Metabolism Research
Smiles
C[C@@]12[C@] (C (/C=C\C3=C (C) [C@@H] (O) C[C@H] (O) C3) =CCC1) (CC[C@@]2 ([C@@H] (CCCC (C) (C) O) C) [H]) [H]
Molecular Formula
C27H44O3
Molecular Weight
416.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1,25-Dihydroxy-previtamin D(3)

1alpha,25-Dihydroxy-previtamin D3 is a vitamin D.

CAS Number57102-09-7
PubChem CID6438507
IUPAC Name(1S,3R)-5-[(Z)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-4-ene-1,3-diol
Molecular FormulaC27H44O3
Molecular Weight416.6
XLogP4.8
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity701
SMILES
CC1=C(C[C@@H](C[C@H]1O)O)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C
InChI
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h9-11,18,22-25,28-30H,6-8,12-17H2,1-5H3/b11-10-/t18-,22+,23-,24+,25-,27-/m1/s1
InChIKey
DOIZGAFWGREMOD-BJGFKTPISA-N
Chemical Structure
2D Structure
2D structure of 1,25-Dihydroxy-previtamin D(3)
CAS: 57102-09-7
CID: 6438507
Formula: C27H44O3
MW: 416.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.6
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass416.32904526
Monoisotopic Mass416.32904526
Topological Polar Surface Area60.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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