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25,26-Dihydroxyvitamin D3

CAT: 0931-T13490Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T13490Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
29261-12-9
Target
Endogenous Metabolite, Vitamin
Related Pathways
Metabolism
Purity
0.9547
Bioactivity
25,26-Dihydroxyvitamin D3 (25,26-Dihydroxycholecalciferol) is a vitamin D3 metabolite and a precursor compound for the synthesis of 25-hydroxyvitamin D.
Smiles
C[C@@]12[C@](\C(=C\C=C\3/C(=C)CC[C@H](O)C3)\CCC1)(CC[C@@]2([C@@H](CCCC(CO)(C)O)C)[H])[H]
Molecular Formula
C27H44O3
Molecular Weight
416.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

25,26-Dihydroxyvitamin D3

RN given refers to (3beta,5A,7E)-isomer

CAS Number29261-12-9
PubChem CID21159907
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2-diol
Molecular FormulaC27H44O3
Molecular Weight416.6
XLogP5.1
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity678
SMILES
C[C@H](CCCC(C)(CO)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/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24-,25+,26?,27-/m1/s1
InChIKey
QOWCBCXATJITSI-ZLNGONTQSA-N
Chemical Structure
2D Structure
2D structure of 25,26-Dihydroxyvitamin D3
CAS: 29261-12-9
CID: 21159907
Formula: C27H44O3
MW: 416.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.6
XLogP35.1
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
Complexity678
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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