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7β,16α-Dihydroxybufalin

CAT: 0013-GTR19239078-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19239078-01Size:50 mg
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Description
7β,16α-Dihydroxybufalin is a cytotoxic bufalin derivative active against multiple cancer cell lines in vitro. This small molecule is used in oncology research to study cardiotonic steroid signaling and apoptosis induction, with investigations extending to in vivo tumor models.
CAS Number
773133-78-1
Smiles
O[C@@]12[C@]3 ([C@@] ([C@]4 (C) [C@] (C[C@@H]3O) (C[C@@H] (O) CC4) [H]) (CC[C@]1 (C) [C@H] ([C@H] (O) C2) C=5C=CC (=O) OC5) [H]) [H]
Molecular Formula
C24H34O6
Molecular Weight
418.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7|A,16|A-Dihydroxybufalin
CAS Number773133-78-1
PubChem CID67050385
IUPAC Name5-[(3S,5S,7S,8S,9S,10S,13R,14S,16R,17R)-3,7,14,16-tetrahydroxy-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 FormulaC24H34O6
Molecular Weight418.5
XLogP1
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count30
Formal Charge0
Complexity806
SMILES
C[C@]12CC[C@@H](C[C@H]1C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@H]([C@@H]4C5=COC(=O)C=C5)O)O)C)O)O
InChI
InChI=1S/C24H34O6/c1-22-7-5-15(25)9-14(22)10-17(26)21-16(22)6-8-23(2)20(18(27)11-24(21,23)29)13-3-4-19(28)30-12-13/h3-4,12,14-18,20-21,25-27,29H,5-11H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-,22-,23+,24-/m0/s1
InChIKey
MCDMKLGOUBHDQP-BHHUCBSTSA-N
Chemical Structure
2D Structure
2D structure of 7|A,16|A-Dihydroxybufalin
CAS: 773133-78-1
CID: 67050385
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 Count1
Exact Mass418.23553880
Monoisotopic Mass418.23553880
Topological Polar Surface Area107 Ų
Heavy Atom Count30
Formal Charge0
Complexity806
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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Alternative Products

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sc-2391257,16-Dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
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sc-393153 HRPCadherin-16 (E-7) HRP

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