Alpha-acetyldigoxin
PubChem CID: 11765960
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | alpha-Acetyldigoxin, Acetyldigoxin, 5511-98-8, Sandolanid, Lanatilin, a-Acetyl digoxin, Desglucolanatoside C, Digoxin, 3'''-acetate, 3'''-Acetyldigoxin, Digorid A, Acetyl-digoxin-alpha, .alpha.-acetyldigoxin, Lanadigin, Cedigossima (TN), Q28IFH7A50, EINECS 226-855-1, Digoxin, acetate, alpha-, ACETYLDIGOXIN [WHO-DD], DTXSID00203630, .ALPHA.-ACETYLDIGOXIN [MI], Digoxigenin + zuckerkette wie bie acetyl-digitoxin A, [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate, DIGOXIN IMPURITY I [EP IMPURITY], Digoxigenin + zuckerkette wie bie acetyl-digitoxin A [German], alpha-Acetyl Digoxin, DIGOXIN IMPURITY I (EP IMPURITY), (2R,3R,4S,6S)-6-(((2R,3S,4S,6S)-6-(((2R,3S,4S,6R)-6-(((3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2,5-dihydrofuran-3-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl)oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl)oxy)-3-hydroxy-2-methyltetrahydro-2H-pyran-4-yl acetate, 3.BETA.-((3-O-ACETYL-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-12.BETA.,14-DIHYDROXY-5.BETA.-CARD-20(22)-ENOLIDE, Card-20(22)-enolide, 3-((O-3-O-acetyl-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1.4)-O-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1.4)-2,6-dideoxy-beta-d-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3beta,5beta,12beta)-, UNII-Q28IFH7A50, Cedigossima, -cetyl Digoxin, ((2R,3R,4S,6S)-6-((2R,3S,4S,6S)-6-((2R,3S,4S,6R)-6-(((3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-3-yl)oxy)-4-hydroxy-2-methyloxan-3-yl)oxy-4-hydroxy-2-methyloxan-3-yl)oxy-3-hydroxy-2-methyloxan-4-yl) acetate, SCHEMBL4436090, CHEMBL2074725, NIOSH/OE1750000, DTXCID30126121, AKOS015969734, DB13691, OA16441, OE17500000, C22189, D07555, (3b,5b,12b)-3-[(O-3-O-Acetyl-2,6-dideoxy-b-D-ribo-hexopyranosyl-(14)-O-2,6-dideoxy-b-D-ribo-hexopyranosyl-(14)-2,6-dideoxy-b-D-ribo- hexopyranosyl)oxy]-12,14-dihydroxycard-20(22)-enolide, 3BETA-((3-O-ACETYL-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-BETA-D-RIBO-HEXOPYRANOSYL)OXY)-12BETA,14-DIHYDROXY-5BETA-CARD-20(22)-ENOLIDE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 209.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CC=O)O[C@H]C[C@H]O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H][C@@H]O)C[C@@H]O[C@@H]6C)))O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6C[C@@H]O)[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C))))))))))))))))O[C@@H][C@H]6O))C |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2-methyloxan-4-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H66O15 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1 |
| Inchi Key | HWKJSYYYURVNQU-DXJNJSHLSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | acetyldigoxin, alpha-acetyldigoxin |
| Functional Groups | CC(=O)OC, CC1=CC(=O)OC1, CO, C[C@H](OC)OC |
| Compound Name | Alpha-acetyldigoxin |
| Exact Mass | 822.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 822.44 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 823.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)OC(=O)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729