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3-O-Acetylbufotalin

CAT: 0931-T10116-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T10116-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4029-69-0
Target
Others
Related Pathways
Others
Bioactivity
3-O-Acetylbufotalin, a derivative of bufadienolide, exhibits anti-cancer activity.
Smiles
C[C@@]12[C@H]([C@@H](OC(C)=O)C[C@]1(O)[C@]3([C@](CC2)([C@]4(C)[C@](CC3)(C[C@@H](OC(C)=O)CC4)[H])[H])[H])C=5C=CC(=O)OC5
Molecular Formula
C28H38O7
Molecular Weight
486.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bufotalin 3-acetate
CAS Number4029-69-0
PubChem CID73425421
IUPAC Name[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Molecular FormulaC28H38O7
Molecular Weight486.6
XLogP3.1
Topological Polar Surface Area99.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count35
Formal Charge0
Complexity984
SMILES
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=COC(=O)C=C5)OC(=O)C)O)C)C
InChI
InChI=1S/C28H38O7/c1-16(29)34-20-9-11-26(3)19(13-20)6-7-22-21(26)10-12-27(4)25(18-5-8-24(31)33-15-18)23(35-17(2)30)14-28(22,27)32/h5,8,15,19-23,25,32H,6-7,9-14H2,1-4H3/t19-,20+,21+,22-,23+,25+,26+,27-,28+/m1/s1
InChIKey
NHHVQEFHQTULER-BJNYOQPHSA-N
Chemical Structure
2D Structure
2D structure of Bufotalin 3-acetate
CAS: 4029-69-0
CID: 73425421
Formula: C28H38O7
MW: 486.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.6
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass486.26175355
Monoisotopic Mass486.26175355
Topological Polar Surface Area99.1 Ų
Heavy Atom Count35
Formal Charge0
Complexity984
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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