Cheiranthoside X
PubChem CID: 11146877
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cheiranthoside X, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-Dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid, (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-((2R,4S,5S,6R)-4-hydroxy-6-methyl-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carboxylic acid, 366462-85-3 |
|---|---|
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C35H52O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CURMLGWGJTZFEZ-QYDPHHIQSA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -3.165 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.427 |
| Compound Name | Cheiranthoside X |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.336 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 696.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3041794000000047 |
| Inchi | InChI=1S/C35H52O14/c1-16-26(38)27(39)28(40)30(47-16)49-29-17(2)46-25(13-23(29)36)48-19-4-10-34(31(41)42)21-5-8-32(3)20(18-12-24(37)45-15-18)7-11-35(32,44)22(21)6-9-33(34,43)14-19/h12,16-17,19-23,25-30,36,38-40,43-44H,4-11,13-15H2,1-3H3,(H,41,42)/t16-,17+,19-,20+,21-,22+,23-,25-,26-,27+,28+,29+,30-,32+,33-,34+,35-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C(=O)O)C)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Cheiranthoides (Plant) Rel Props:Source_db:cmaup_ingredients