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Previtamin D2

CAT: 0013-GTR19281242-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19281242-01Size:50 mg
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Description
Previtamin D2 is the precursor of vitamin D2 (ergocalciferol) . It is formed through the photoisomerization of ergosterol, a compound found in fungi and some plants. When exposed to ultraviolet (UV) light, ergosterol converts to previtamin D2, which then rapidly isomerizes into vitamin D2.
CAS Number
21307-05-1
Smiles
C[C@@]12[C@] (C (/C=C\C3=C (C) CC[C@H] (O) C3) =CCC1) (CC[C@@]2 ([C@@H] (/C=C/[C@@H] (C (C) C) C) C) [H]) [H]
Molecular Formula
C28H44O
Molecular Weight
396.66
Notes
For research use only.

Chemical Information

previtamin D2
CAS Number21307-05-1
PubChem CID9547229
IUPAC Name(1S)-3-[(Z)-2-[(1R,3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol
Molecular FormulaC28H44O
Molecular Weight396.6
XLogP7.2
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity691
SMILES
CC1=C(C[C@H](CC1)O)/C=C\C2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](C)C(C)C)C
InChI
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h8-10,12-13,19-20,22,25-27,29H,7,11,14-18H2,1-6H3/b10-9+,13-12-/t20-,22+,25-,26+,27-,28+/m0/s1
InChIKey
XQFJZHAVTPYDIQ-BIADAZNZSA-N
Chemical Structure
2D Structure
2D structure of previtamin D2
CAS: 21307-05-1
CID: 9547229
Formula: C28H44O
MW: 396.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.6
XLogP37.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Exact Mass396.339216023
Monoisotopic Mass396.339216023
Topological Polar Surface Area20.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity691
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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