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10α-Ergosterol

CAT: 1299-RM-D272014-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D272014-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
128-27-8
Synonyms
Pyrocalciferol; (3S,9S,10S,13R,14R,17R) -17- ((2R,5R, E) -5,6-dimethylhept-3-en-2-yl) -10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular Formula
C28H44O
Molecular Weight
396.66
Target Alternative Name
Ergosterol
Product Name Synonym
Pyrocalciferol; (3S,9S,10S,13R,14R,17R) -17- ((2R,5R, E) -5,6-dimethylhept-3-en-2-yl) -10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Chemical Information

Pyrocalciferol
CAS Number128-27-8
PubChem CID12304302
IUPAC Name(3S,9S,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular FormulaC28H44O
Molecular Weight396.6
XLogP7.4
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity712
SMILES
C[C@H](/C=C/[C@H](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/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27+,28+/m0/s1
InChIKey
DNVPQKQSNYMLRS-OJBTWCRJSA-N
Chemical Structure
2D Structure
2D structure of Pyrocalciferol
CAS: 128-27-8
CID: 12304302
Formula: C28H44O
MW: 396.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight396.6
XLogP37.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass396.339216023
Monoisotopic Mass396.339216023
Topological Polar Surface Area20.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity712
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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