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5-Dehydroepisterol

CAT: 0607-BA1713-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA1713-1Size:1 mg
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CAS Number
23582-83-4
Form
A solid
Molecular Formula
C28H44O
Molecular Weight
396.65
Shipping Conditions
Blue ice
Storage Conditions
-20°C, protect from light.

Chemical Information

5-Dehydroepisterol

Ergosta-5,7,24(28)-trien-3beta-ol is a 3beta-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24. It has a role as a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a Delta(5),Delta(7)-sterol, a 3beta-hydroxy-Delta(5)-steroid and a 3beta-sterol. It is functionally related to a 5alpha-ergostane.

CAS Number23582-83-4
PubChem CID10894570
IUPAC Name(3S,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular FormulaC28H44O
Molecular Weight396.6
XLogP8
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity712
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C28H44O/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/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1
InChIKey
ZEPNVCGPJXYABB-LOIOQLKMSA-N
Chemical Structure
2D Structure
2D structure of 5-Dehydroepisterol
CAS: 23582-83-4
CID: 10894570
Formula: C28H44O
MW: 396.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.6
XLogP38
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass396.339216023
Monoisotopic Mass396.339216023
Topological Polar Surface Area20.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity712
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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