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1α,25-Dihydroxyprevitamin D3

CAT: 0804-HY-131450Size: 1 EachDry Ice: NoHazardous: No
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Description
1α,25-Dihydroxyprevitamin D3 is the precursor of Vitamin D3[1].
CAS Number
57102-09-7
UNSPSC
12352211
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/1α-25-dihydroxyprevitamin-d3.html
Solubility
10 mM in DMSO
Smiles
C[C@@]12[C@](CC[C@]2([H])[C@H](C)CCCC(C)(O)C)([H])C(/C=C\C3=C([C@H](C[C@@H](C3)O)O)C)=CCC1
Molecular Formula
C27H44O3
Molecular Weight
416.64
References & Citations
[1]R Bouillon, et al. Biologic Activity of Dihydroxylated 19-Nor- (Pre) Vitarnin D3. J Bone Miner Res. 1993 Aug;8 (8) :1009-15.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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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