Deacetyl Lanatoside C
PubChem CID: 86574140
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| Compound Synonyms | Deacetyl Lanatoside C |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C48H76O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJAGKEYXJJOJJB-QUKBHMSXSA-N |
| Fcsp3 | 0.9375 |
| Logs | -4.17 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.364 |
| Compound Name | Deacetyl Lanatoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 940.503 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 940.503 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 941.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.185031600000002 |
| Inchi | InChI=1S/C48H76O18/c1-21-43(64-34-12-24(19-49)40(55)42(57)41(34)56)31(50)17-38(61-21)65-45-23(3)62-39(18-33(45)52)66-44-22(2)60-37(16-32(44)51)63-27-8-10-46(4)26(14-27)6-7-29-30(46)15-35(53)47(5)28(9-11-48(29,47)58)25-13-36(54)59-20-25/h13,21-24,26-35,37-45,49-53,55-58H,6-12,14-20H2,1-5H3/t21-,22-,23-,24-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42+,43-,44-,45-,46+,47+,48+/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)O)O[C@@H]9C[C@@H]([C@H]([C@@H]([C@H]9O)O)O)CO |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients