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3-deoxy Vitamin D3

CAT: 0931-TN11080-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN11080-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
69662-75-5
Target
Others
Related Pathways
Others
Bioactivity
3-Deoxy Vitamin D3 is a derivative of vitamin D3 that lacks oxygen (deoxygenated) .
Smiles
C[C@@]12[C@](\C(=C\C=C\3/C(=C)CCCC3)\CCC1)(CC[C@@]2([C@@H](CCCC(C)C)C)[H])[H]
Molecular Formula
C27H44
Molecular Weight
368.64
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Desoxyvitamin D3 (~90%)
CAS Number69662-75-5
PubChem CID169437801
IUPAC Name(1S,3aS,4E,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-4-[(2Z)-2-(2-methylidenecyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
Molecular FormulaC27H44
Molecular Weight368.6
XLogP9.3
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity575
SMILES
C[C@@H](CCCC(C)C)[C@@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\CCCCC3=C)C
InChI
InChI=1S/C27H44/c1-20(2)10-8-12-22(4)25-17-18-26-24(14-9-19-27(25,26)5)16-15-23-13-7-6-11-21(23)3/h15-16,20,22,25-26H,3,6-14,17-19H2,1-2,4-5H3/b23-15-,24-16+/t22-,25-,26-,27+/m0/s1
InChIKey
FXKMDILIEQILCA-FGAPDQBMSA-N
Chemical Structure
2D Structure
2D structure of 3-Desoxyvitamin D3 (~90%)
CAS: 69662-75-5
CID: 169437801
Formula: C27H44
MW: 368.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight368.6
XLogP39.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count6
Exact Mass368.344301404
Monoisotopic Mass368.344301404
Topological Polar Surface Area0 Ų
Heavy Atom Count27
Formal Charge0
Complexity575
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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