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1β-Hydroxybufalin

CAT: 0804-HY-N8695Size: InquireDry Ice: NoHazardous: No
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CAS Number
366004-27-5
UNSPSC Description
1β-Hydroxybufalin is a bufadienolide that can be isolated from Ch’an Su. 1β-Hydroxybufalin inhibits cancer cell growth[1].
Target Antigen
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/1β-hydroxybufalin.html
Smiles
O[C@@]([C@@]1(CC2)C)(CC[C@]1([H])C(C=C3)=COC3=O)[C@@](CC[C@]4([H])C[C@H]5O)([H])[C@@]2([H])[C@]4([C@@H](C5)O)C
Molecular Weight
402.52
References & Citations
[1]Nogawa T, et al. Isolation and structure of five new cancer cell growth inhibitory bufadienolides from the Chinese traditional drug Ch'an Su. J Nat Prod. 2001 Sep;64(9):1148-52.
Shipping Conditions
Room temperature
Clinical Information
No Development Reported

Chemical Information

1Beta-Hydroxybufalin
CAS Number366004-27-5
PubChem CID10993111
IUPAC Name5-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-1,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Molecular FormulaC24H34O5
Molecular Weight402.5
XLogP2.2
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count29
Formal Charge0
Complexity773
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@H]5[C@@]3([C@@H](C[C@@H](C5)O)O)C
InChI
InChI=1S/C24H34O5/c1-22-9-7-18-19(5-4-15-11-16(25)12-20(26)23(15,18)2)24(22,28)10-8-17(22)14-3-6-21(27)29-13-14/h3,6,13,15-20,25-26,28H,4-5,7-12H2,1-2H3/t15-,16-,17-,18+,19-,20-,22-,23+,24+/m1/s1
InChIKey
IMWIOPJWKFUVSV-YXVUHCRDSA-N
Chemical Structure
2D Structure
2D structure of 1Beta-Hydroxybufalin
CAS: 366004-27-5
CID: 10993111
Formula: C24H34O5
MW: 402.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.5
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass402.24062418
Monoisotopic Mass402.24062418
Topological Polar Surface Area87 Ų
Heavy Atom Count29
Formal Charge0
Complexity773
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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