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Vitamin D4 10mg

CAT: 0628-A15278-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A15278-10Size:10 mg
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CAS Number
511-28-4

Chemical Information

Vitamin D4

Vitamin D4 is it is present in mushrooms. It has a role as a fungal metabolite. It is a vitamin D and a seco-ergostane.

CAS Number511-28-4
PubChem CID5460703
IUPAC Name(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Molecular FormulaC28H46O
Molecular Weight398.7
XLogP8.2
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity639
SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C28H46O/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/h12-13,19-20,22,25-27,29H,4,7-11,14-18H2,1-3,5-6H3/b23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
InChIKey
DIPPFEXMRDPFBK-JPWDPSJFSA-N
Chemical Structure
2D Structure
2D structure of Vitamin D4
CAS: 511-28-4
CID: 5460703
Formula: C28H46O
MW: 398.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.7
XLogP38.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Exact Mass398.354866087
Monoisotopic Mass398.354866087
Topological Polar Surface Area20.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity639
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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