Rehmaglutoside H
PubChem CID: 71460782
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| Compound Synonyms | Rehmaglutoside H, ((1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-5-yl) (2E,4E)-3-methyl-5-((1R,2R,3R)-1,2,3-trihydroxy-2,6,6-trimethylcyclohexyl)penta-2,4-dienoate, [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (2E,4E)-3-methyl-5-[(1R,2R,3R)-1,2,3-trihydroxy-2,6,6-trimethylcyclohexyl]penta-2,4-dienoate, CHEMBL2177292 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,4aR,5R,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (2E,4E)-3-methyl-5-[(1R,2R,3R)-1,2,3-trihydroxy-2,6,6-trimethylcyclohexyl]penta-2,4-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C30H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XAFIIDRISREJRR-JBWCCNGXSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -2.976 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.345 |
| Compound Name | Rehmaglutoside H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 614.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9403470000000023 |
| Inchi | InChI=1S/C30H46O13/c1-15(6-10-30(39)27(2,3)9-7-19(32)29(30,5)38)12-20(33)41-17-13-28(4,37)21-16(17)8-11-40-25(21)43-26-24(36)23(35)22(34)18(14-31)42-26/h6,8,10-12,16-19,21-26,31-32,34-39H,7,9,13-14H2,1-5H3/b10-6+,15-12+/t16-,17+,18+,19+,21+,22+,23-,24+,25-,26-,28-,29+,30+/m0/s1 |
| Smiles | C/C(=C\C(=O)O[C@@H]1C[C@]([C@@H]2[C@H]1C=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)O)/C=C/[C@@]4([C@]([C@@H](CCC4(C)C)O)(C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all