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6-O-Methylcerevisterol

CAT: 0931-TN5292Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN5292Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
126060-09-1
Bioactivity
6-O-Methylcerevisterol is a natural product for research related to life sciences. The catalog number is TN5292 and the CAS number is 126060-09-1.
Smiles
CO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O |t:3|
Molecular Formula
C29H48O3
Molecular Weight
444.69
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Blazein

Blazein is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 5 and a methoxy group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is an ether, a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid and an ergostanoid.

CAS Number126060-09-1
PubChem CID14159790
IUPAC Name(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-methoxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
Molecular FormulaC29H48O3
Molecular Weight444.7
XLogP6.1
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity756
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]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)OC)C
InChI
InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26+,27+,28+,29-/m0/s1
InChIKey
GQVCGTRDXSDAHC-KNXFMRPFSA-N
Chemical Structure
2D Structure
2D structure of Blazein
CAS: 126060-09-1
CID: 14159790
Formula: C29H48O3
MW: 444.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.7
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass444.36034539
Monoisotopic Mass444.36034539
Topological Polar Surface Area49.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity756
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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