(2S)-1-[[(3R,3aR,4S,6S,7R,7aR)-6-ethenyl-4-[(2S)-3-hydroxy-2-methylpropanoyl]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: 155534997
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| Compound Synonyms | CHEMBL4470963, BDBM50524078 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-1-[[(3R,3aR,4S,6S,7R,7aR)-6-ethenyl-4-[(2S)-3-hydroxy-2-methylpropanoyl]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 | -0.3 |
| Molecular Formula | C24H35NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFDBWWHUPASCOH-QLEBMMEXSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -1.707 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.628 |
| Compound Name | (2S)-1-[[(3R,3aR,4S,6S,7R,7aR)-6-ethenyl-4-[(2S)-3-hydroxy-2-methylpropanoyl]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 | 465.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 465.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 465.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8647666000000012 |
| Inchi | InChI=1S/C24H35NO8/c1-5-24(4)9-17(32-22(30)14(3)12-27)18-15(10-25-8-6-7-16(25)21(28)29)23(31)33-20(18)19(24)13(2)11-26/h5,14-20,26-27H,1-2,6-12H2,3-4H3,(H,28,29)/t14-,15-,16-,17-,18+,19+,20-,24+/m0/s1 |
| Smiles | C[C@@H](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 | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Onopordum Alexandrinum (Plant) Rel Props:Source_db:cmaup_ingredients