[(1S,5R,7S,7aS)-5-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-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 101402540
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,5R,7S,7aS)-5-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-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C24H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVVGJHLYSWKDDI-AYZKNOQRSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -3.162 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.681 |
| Compound Name | [(1S,5R,7S,7aS)-5-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-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.771351035294118 |
| Inchi | InChI=1S/C24H30O10/c1-24(34-17(27)8-7-13-5-3-2-4-6-13)11-15(26)14-9-10-31-22(18(14)24)33-23-21(30)20(29)19(28)16(12-25)32-23/h2-10,14-16,18-23,25-26,28-30H,11-12H2,1H3/b8-7+/t14?,15-,16-,18-,19-,20+,21-,22+,23+,24+/m1/s1 |
| Smiles | C[C@@]1(C[C@H](C2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harpagophytum Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients