Strophanthidin 6-deoxyglucoside
PubChem CID: 20341
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| Compound Synonyms | Deglucocheirotoxin, Strophalloside, Cheirotoxin, degluco-, 4336-94-1, Strophanthidin 6-deoxyglucoside, Desglucocheirotoxin, Desglucocheirotoxin [German], (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,5S)-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]phenanthrene-10-carbaldehyde, 5-beta-Card-20(22)-enolide, 3-beta-((6-deoxy-beta-glucopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, Card-20(22)-enolide, 3-((6-deoxy-beta-D-gulopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3beta,5beta)-, Cheirotoxin, degluco-(7CI), 5822-57-1, 3-beta-((6-Deoxy-beta-D-allopyranosyl)oxy)-5-beta,14-dihydroxy-19-oxocard-20(22)-enolide, Card-20(22)-enolide, 3-((6-deoxy-beta-D-allopyranosyl)oxy)-5,14-dihydroxy-19-oxo-, (3-beta,5-beta)- |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,5S)-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]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C29H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HULMNSIAKWANQO-RMBZBVRKSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -2.898 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.958 |
| Compound Name | Strophanthidin 6-deoxyglucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.687599000000003 |
| Inchi | InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15?,17-,18+,19?,20?,22+,23?,24?,25-,26+,27-,28-,29-/m0/s1 |
| Smiles | CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Convallaria Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients