(2S)-1-[[(3R,3aR,4S,6S,7R,7aR)-6-ethenyl-4-[(E)-2-(hydroxymethyl)but-2-enoyl]oxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID: 155527800
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| Compound Synonyms | CHEMBL4460139, BDBM50524084 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 882.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-1-[[(3R,3aR,4S,6S,7R,7aR)-6-ethenyl-4-[(E)-2-(hydroxymethyl)but-2-enoyl]oxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C25H35NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RSQIRHPSQJDQQU-ZDSZYRGBSA-N |
| Fcsp3 | 0.64 |
| Logs | -1.777 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.791 |
| Compound Name | (2S)-1-[[(3R,3aR,4S,6S,7R,7aR)-6-ethenyl-4-[(E)-2-(hydroxymethyl)but-2-enoyl]oxy-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-3-yl]methyl]pyrrolidine-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 477.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 477.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 477.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0148348000000014 |
| Inchi | InChI=1S/C25H35NO8/c1-5-15(13-28)23(31)33-18-10-25(4,6-2)20(14(3)12-27)21-19(18)16(24(32)34-21)11-26-9-7-8-17(26)22(29)30/h5-6,16-21,27-28H,2-3,7-13H2,1,4H3,(H,29,30)/b15-5+/t16-,17-,18-,19+,20+,21-,25+/m0/s1 |
| Smiles | C/C=C(\CO)/C(=O)O[C@H]1C[C@@]([C@@H]([C@@H]2[C@@H]1[C@@H](C(=O)O2)CN3CCC[C@H]3C(=O)O)C(=C)CO)(C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Onopordum Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients