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Cinobufotalin

CAT: 0024-sc-202101Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-202101Size:5 mg
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CAS Number
1108-68-5

Chemical Information

Cinobufotalin

KBKUJJFDSHBPPA-ZNCGZLKOSA-N has been reported in Bufo bufo and Bufo with data available.

CAS Number1108-68-5
PubChem CID259776
IUPAC Name[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
Molecular FormulaC26H34O7
Molecular Weight458.5
XLogP2.1
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity972
SMILES
CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)O)C)O)C)C6=COC(=O)C=C6
InChI
InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1
InChIKey
KBKUJJFDSHBPPA-ZNCGZLKOSA-N
Chemical Structure
2D Structure
2D structure of Cinobufotalin
CAS: 1108-68-5
CID: 259776
Formula: C26H34O7
MW: 458.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.5
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass458.23045342
Monoisotopic Mass458.23045342
Topological Polar Surface Area106 Ų
Heavy Atom Count33
Formal Charge0
Complexity972
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TB0535-0020Cinobufotalin
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