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Ouabain

CAT: 1299-RM-O210100-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-O210100-02Size:25 mg
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CAS Number
11018-89-6
Synonyms
4- ((1R,3S,5S,8R,9S,10R,11R,13R,14S,17R) -1,5,11,14-tetrahydroxy-10- (hydroxymethyl) -13-methyl-3- (((2R,3R,4R,5R,6S) -3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) furan-2 (5H) -one octahydrate
Molecular Formula
C29H60O20
Molecular Weight
728.77
Target Alternative Name
Ouabain
Product Name Synonym
4- ((1R,3S,5S,8R,9S,10R,11R,13R,14S,17R) -1,5,11,14-tetrahydroxy-10- (hydroxymethyl) -13-methyl-3- (((2R,3R,4R,5R,6S) -3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl) furan-2 (5H) -one octahydrate

Chemical Information

Ouabain Octahydrate

Ouabain octahydrate is a cardenolide glycoside.

CAS Number11018-89-6
PubChem CID6364534
IUPAC Name3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;octahydrate
Molecular FormulaC29H60O20
Molecular Weight728.8
Topological Polar Surface Area215
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count20
Rotatable Bond Count4
Heavy Atom Count49
Formal Charge0
Complexity1080
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O.O.O.O.O.O.O.O.O
InChI
InChI=1S/C29H44O12.8H2O/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31;;;;;;;;/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3;8*1H2/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-;;;;;;;;/m0......../s1
InChIKey
TYBARJRCFHUHSN-DMJRSANLSA-N
Chemical Structure
2D Structure
2D structure of Ouabain Octahydrate
CAS: 11018-89-6
CID: 6364534
Formula: C29H60O20
MW: 728.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight728.8
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count20
Rotatable Bond Count4
Exact Mass728.36779430
Monoisotopic Mass728.36779430
Topological Polar Surface Area215 Ų
Heavy Atom Count49
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count9
Compound Is CanonicalizedYes

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