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Bufospirostenin A

CAT: 0931-T82807-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T82807-02Size:50 mg
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CAS Number
2097252-84-9
Bioactivity
Bufospirostenin A represents the inaugural (spirostanol) compound isolated from an animal source.
Smiles
C[C@@]12[C@@]3([C@@](O[C@@]4([C@H]3C)CCC(=C)CO4)(C[C@]1([C@]5([C@](CC2)([C@@](C)(O)[C@]6(C(=CC5)C[C@@H](O)C6)[H])[H])[H])[H])[H])[H]
Molecular Formula
C27H40O4
Molecular Weight
428.6
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bufospirostenin A

from the toad, Bufo bufo gargarizans; structure in first source

CAS Number2097252-84-9
PubChem CID139049674
IUPAC Name(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16S)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.014,18]icos-18-ene-6,2'-oxane]-13,16-diol
Molecular FormulaC27H40O4
Molecular Weight428.6
XLogP3.5
Topological Polar Surface Area58.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count31
Formal Charge0
Complexity820
SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5C[C@H](C[C@H]5[C@]4(C)O)O)C)O[C@]16CCC(=C)CO6
InChI
InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)13-22-19-6-5-17-11-18(28)12-21(17)26(4,29)20(19)8-9-25(22,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20-,21+,22-,23-,24-,25-,26+,27+/m0/s1
InChIKey
LANURVLXXUHGAU-REBNKZOFSA-N
Chemical Structure
2D Structure
2D structure of Bufospirostenin A
CAS: 2097252-84-9
CID: 139049674
Formula: C27H40O4
MW: 428.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.6
XLogP33.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass428.29265975
Monoisotopic Mass428.29265975
Topological Polar Surface Area58.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity820
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5824457Bufospirostenin A

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