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Ergosterol Impurity 13

CAT: 1299-RM-D272013-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D272013-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
23637-31-2
Synonyms
(3S,4aR,5aS,6bR,9R,9aR,11aS,11bR) -9- ((2R,5R, E) -5,6-dimethylhept-3-en-2-yl) -9a,11b-dimethyl-1,2,3,4,5a,6b,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-3-ol
Molecular Formula
C28H44O2
Molecular Weight
412.66
Target Alternative Name
Ergosterol Impurity
Product Name Synonym
(3S,4aR,5aS,6bR,9R,9aR,11aS,11bR) -9- ((2R,5R, E) -5,6-dimethylhept-3-en-2-yl) -9a,11b-dimethyl-1,2,3,4,5a,6b,7,8,9,9a,10,11,11a,11b-tetradecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-3-ol

Chemical Information

5,6-Epoxyergosterol

5alpha,6alpha-epoxy-24(R)-methylcholesta-7,22-dien-3beta-ol is an ergostanoid.

CAS Number23637-31-2
PubChem CID100938000
IUPAC Name(1S,2R,5S,7R,9S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-10-en-5-ol
Molecular FormulaC28H44O2
Molecular Weight412.6
XLogP6.6
Topological Polar Surface Area32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity752
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)C
InChI
InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25-28(30-25)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25-,26+,27+,28-/m0/s1
InChIKey
KVMYKLHJBYIOKD-QYYFJRRUSA-N
Chemical Structure
2D Structure
2D structure of 5,6-Epoxyergosterol
CAS: 23637-31-2
CID: 100938000
Formula: C28H44O2
MW: 412.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.6
XLogP36.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass412.334130642
Monoisotopic Mass412.334130642
Topological Polar Surface Area32.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity752
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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