Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| January 4th, 2010 |
41 |
No
|
Other Names:
1beta,3beta,5beta,11alpha,14beta,19beta-hexahydroxy-5beta-card-20(22)-enolide 3-O-(alpha-L-rhamnopyranoside)
3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-1,5,11alpha,14,19-pentahydroxycard-20(22)-enolide; 3-(6-Deoxy-alpha-L-mannopyranosyloxy)-1,5,11a,14,19-pentahydroxycard-20(22)-enolide; Acocantherin; Acolongifloroside K; Astrobain; BRN 0101712; C29H44O12; CCRIS 965
3beta-(alpha-L-rhamnopyranosyloxy)-1beta,5beta,11alpha,14beta,19beta-pentahydroxy-5beta-card-20(22)-enolide; G-Strophanthin; Ouabagenin L-Rhamnoside; Ouabagenin-L-rhamnosid; Ouabain; Ouabain anhydrous; Ouabaine; Oubain
BRD-A67552019-001-02-2
Card-20(22)-enolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-1,5,11,14,19-pentahydroxy-, octahydrate, (1beta,3beta,5beta,11alpha)-; LS-98534; Ouabain; Ouabain octahydrate; Quabain octahydrate
Download:
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SDF
SMILES
Flexibase
Physical Representations
|
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
Ref
Reference (pH 7)
|
-2.18 |
-3.77 |
-17.63 |
8 |
12 |
0 |
207 |
584.659 |
4 |
↓
|
Vendor Notes
| Note Type |
Comments |
Provided By |
| PUBCHEM_PATENT_ID |
EP0007474A1; EP0108147A1; EP0113778A1; EP0143274A1; EP0253270A2; EP0253270B1; EP0256713A2; EP0265519A1; EP0265519B1; EP0296883A1; EP0298755A1; EP0319206A2; EP0392608A2; EP0392608B1; EP0442744A2; EP0442744A3; EP0527840B1; EP0583976A2; EP0583976A3; EP059395 |
IBM Patent Data |
No pre-computed analogs available. Try a structural similarity search.
