(1S,2S,5S)-2-[1-carboxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid
PubChem CID: 6326113
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,5S)-2-[1-carboxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C25H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFXBLFQOWSJYIS-ZMXOZTIQSA-N |
| Fcsp3 | 0.56 |
| Logs | -3.555 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.385 |
| Compound Name | (1S,2S,5S)-2-[1-carboxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl]oxyethyl]-5-methylcyclopentane-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 508.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0390573333333344 |
| Inchi | InChI=1S/C25H32O11/c1-13-7-9-15(19(13)24(32)33)16(23(30)31)11-35-25-22(29)21(28)20(27)17(36-25)12-34-18(26)10-8-14-5-3-2-4-6-14/h2-6,8,10,13,15-17,19-22,25,27-29H,7,9,11-12H2,1H3,(H,30,31)(H,32,33)/b10-8+/t13-,15+,16?,17+,19-,20-,21-,22+,25+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@H]1C(=O)O)C(CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)O)O)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syringa Afghanica (Plant) Rel Props:Source_db:cmaup_ingredients