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Dehydroergosterol (DHE)

CAT: 0926-AAA51685-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA51685-02Size:25 mg
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CAS Number
516-85-8
MDL Number
MFCD00083319
Smiles
C[C@H] (/C=C/[C@H] (C) C (C) C) [C@H]1CC[C@@H]2[C@@]1 (CC=C3C2=CC=C4[C@@]3 (CC[C@@H] (C4) O) C) C
Molecular Formula
C28H42O
Molecular Weight
394.63 g/mol
Controlled
No

Chemical Information

Dehydroergosterol

Dehydroergosterol is a phytosterol consiting of ergostane having double bonds at the 5,6-, 7,8- 9,11- and 22,23-positions as well as a 3beta-hydroxy group. It has a role as a metabolite and a biomarker. It is a 3beta-hydroxy-Delta(5)-steroid, a member of phytosterols, a 3beta-sterol and an ergostanoid.

CAS Number516-85-8
PubChem CID6436660
IUPAC Name(3S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular FormulaC28H42O
Molecular Weight394.6
XLogP6.9
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity765
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,14,18-20,22,24-25,29H,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1
InChIKey
QSVJYFLQYMVBDR-CMNOFMQQSA-N
Chemical Structure
2D Structure
2D structure of Dehydroergosterol
CAS: 516-85-8
CID: 6436660
Formula: C28H42O
MW: 394.6
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight394.6
XLogP36.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass394.323565959
Monoisotopic Mass394.323565959
Topological Polar Surface Area20.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity765
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes