kidjoranin-3-O-beta-digitoxopyranoside
PubChem CID: 70697800
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| Compound Synonyms | Kidjoranin glycoside, Kidjoranin-3-O-beta-digitoxopyranoside, CHEBI:66145, (3beta,12beta,14beta,17alpha)-3-[(2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3-phenylprop-2-enoate, ((3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-((2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta(a)phenanthren-12-yl) (E)-3-phenylprop-2-enoate, (3beta,12beta,14beta,17alpha)-3-((2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-8,14,17-trihydroxy-20-oxopregn-5-en-12-yl (2E)-3-phenylprop-2-enoate, [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate, Q27134666 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(3S,8S,9R,10R,12R,13S,14R,17S)-17-acetyl-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C36H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIWUFWOLNMAXSJ-WAHAIZDPSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.341 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.124 |
| Compound Name | kidjoranin-3-O-beta-digitoxopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 640.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.814395739130439 |
| Inchi | InChI=1S/C36H48O10/c1-21-31(40)26(38)19-30(44-21)45-25-13-14-32(3)24(18-25)12-15-35(42)27(32)20-28(46-29(39)11-10-23-8-6-5-7-9-23)33(4)34(41,22(2)37)16-17-36(33,35)43/h5-12,21,25-28,30-31,38,40-43H,13-20H2,1-4H3/b11-10+/t21-,25+,26+,27-,28-,30+,31-,32+,33-,34-,35+,36-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)/C=C/C6=CC=CC=C6)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Auriculatum (Plant) Rel Props:Source_db:cmaup_ingredients