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Hellebrigenol

CAT: 0931-TN1729-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN1729-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
508-79-2
Target
Others
Related Pathways
Others
Purity
>99.99%
Bioactivity
Hellebrigenol is a butadienolide extracted from the venom of the Vietnamese toad (Bufo vulgaris) with antitumor activity.
Smiles
C(O)[C@@]12[C@@]3([C@]([C@]4(O)[C@](C)(CC3)[C@](CC4)(C=5C=CC(=O)OC5)[H])(CC[C@]1(O)C[C@@H](O)CC2)[H])[H]
Molecular Formula
C24H34O6
Molecular Weight
418.523
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Hellebrigenol

Hellebrigenol has been reported in Duttaphrynus melanostictus and Rhinella marina with data available.

CAS Number508-79-2
PubChem CID10432170
IUPAC Name5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Molecular FormulaC24H34O6
Molecular Weight418.5
XLogP1
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count30
Formal Charge0
Complexity806
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O
InChI
InChI=1S/C24H34O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13,16-19,25-26,28-29H,4-12,14H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1
InChIKey
ABVKNZHLRVHZSO-XHCIOXAKSA-N
Chemical Structure
2D Structure
2D structure of Hellebrigenol
CAS: 508-79-2
CID: 10432170
Formula: C24H34O6
MW: 418.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.5
XLogP31
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass418.23553880
Monoisotopic Mass418.23553880
Topological Polar Surface Area107 Ų
Heavy Atom Count30
Formal Charge0
Complexity806
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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