IUPAC name
(2R,3R,4S,6S)-3-hydroxy-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3S,4S,6R)-4-hydroxy-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,
SMILES
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
Compound class
Enzyme Inhibitors; Anti-Arrhythmia Agents; Cardiotonic Agents; Cardiovascular System; Cardiac Therapy; Digitalis Glycosides; Cardiac Glycosides;
Therapeutic area
Used for fast digitalization in congestive heart failure.
Common name
Acetyldigitoxin
IUPAC name
(2R,3R,4S,6S)-3-hydroxy-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3S,4S,6R)-4-hydroxy-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,
SMILES
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(C)=O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)C1=CC(=O)OC1
INCHI
InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29+,30-,31+,32+,33+,35+,36+,37+,38-,39-,40-,41+,42-,43+/m1/s1
FORMULA
C43H66O14
Common name
Acetyldigitoxin
IUPAC name
(2R,3R,4S,6S)-3-hydroxy-6-{[(2R,3S,4S,6S)-4-hydroxy-6-{[(2R,3S,4S,6R)-4-hydroxy-6-{[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,
Molecular weight
806.976
clogP
2.070
clogS
-2.841
HBond Acceptor
14
HBond Donor
4
Total Polar Surface Area
188.9
Number of Rings
8
Rotatable Bond
9
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00004 | acetic acid |
|
CC(=O)O | 0.0687 |
| FDBF00850 | (2R,4R,6R)-6-methyltetrahydropyran-2,4-diol |
|
C1(OC(CC(C1)O)C)O | 0.0014 |
| FDBF00851 | (2R,3S,4S)-2-methyltetrahydropyran-3,4-diol |
|
C1OC(C(C(C1)O)O)C | 0.0014 |
| FDBF00852 | 2H-furan-5-one |
|
C1=CC(=O)OC1 | 0.0021 |
| FDBF00853 | (2R,4S)-2-methyltetrahydropyran-4-ol |
|
C1OC(CC(C1)O)C | 0.0014 |
| FDBF01160 | (2S,5R,6S)-6-methyltetrahydropyran-2,5-diol |
|
C1(OC(C(CC1)O)C)O | 0.0010 |
| FDBF01161 | (2S,3R)-2-methyltetrahydropyran-3-ol |
|
C1OC(C(CC1)O)C | 0.0027 |
