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Acovenoside A

CAT: 0013-GTR19229218-05Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229218-05Size:5 mg
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Description
Acovenoside A (CAS 663-95-6) is a cardiac glycoside used in life science research. It serves as a research tool for studying Na+/K+-ATPase inhibition and has been utilized in both in vitro biochemical assays and in vivo models of cardiac function.
CAS Number
663-95-6
Smiles
[H][C@]12CC[C@]3 ([H]) C (CC[C@]4 (C) [C@H] (CC[C@]34O) C3=CC (=O) OC3) [C@@]1 (C) [C@H] (O) C[C@@H] (C2) O[C@H]1O[C@H] (C) [C@H] (O) [C@H] (OC) [C@@H]1O
Molecular Formula
C30H46O9
Molecular Weight
550.689
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Acovenoside A

acovenoside A has been reported in Acokanthera schimperi, Acokanthera oppositifolia, and Acokanthera oblongifolia with data available.

CAS Number663-95-6
PubChem CID56675109
IUPAC Name3-[(1R,3R,5R,10S,13R,14S,17R)-3-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular FormulaC30H46O9
Molecular Weight550.7
XLogP1.1
Topological Polar Surface Area135
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count39
Formal Charge0
Complexity1000
SMILES
C[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2C[C@H]3CCC4C([C@]3([C@@H](C2)O)C)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)OC)O
InChI
InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-12-17-5-6-21-20(29(17,3)22(31)13-18)7-9-28(2)19(8-10-30(21,28)35)16-11-23(32)37-14-16/h11,15,17-22,24-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17+,18+,19+,20?,21?,22+,24-,25-,26-,27+,28+,29-,30-/m0/s1
InChIKey
DKYDBQQIQAPGMH-HPHXMODYSA-N
Chemical Structure
2D Structure
2D structure of Acovenoside A
CAS: 663-95-6
CID: 56675109
Formula: C30H46O9
MW: 550.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight550.7
XLogP31.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass550.31418304
Monoisotopic Mass550.31418304
Topological Polar Surface Area135 Ų
Heavy Atom Count39
Formal Charge0
Complexity1000
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5789947Acovenoside A

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