((1S,7aS)-Hexahydro-1H-pyrrolizin-1-yl)methyl 4-(((2S,3R,4S,5S)-4,5-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,5-bis(3-methylbut-2-en-1-yl)benzoate
PubChem CID: 72698098
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| Compound Synonyms | ((1S,7aS)-Hexahydro-1H-pyrrolizin-1-yl)methyl 4-(((2S,3R,4S,5S)-4,5-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,5-bis(3-methylbut-2-en-1-yl)benzoate, 1415304-17-4 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C36H53NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UUYBNFMMBCGDGF-PWHYGFEJSA-N |
| Fcsp3 | 0.6944444444444444 |
| Logs | -3.919 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.527 |
| Compound Name | ((1S,7aS)-Hexahydro-1H-pyrrolizin-1-yl)methyl 4-(((2S,3R,4S,5S)-4,5-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,5-bis(3-methylbut-2-en-1-yl)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 691.357 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 691.357 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 691.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.201465244897956 |
| Inchi | InChI=1S/C36H53NO12/c1-19(2)7-9-21-14-24(34(44)45-17-23-11-13-37-12-5-6-25(23)37)15-22(10-8-20(3)4)32(21)48-36-33(28(40)26(39)18-46-36)49-35-31(43)30(42)29(41)27(16-38)47-35/h7-8,14-15,23,25-31,33,35-36,38-43H,5-6,9-13,16-18H2,1-4H3/t23-,25+,26+,27-,28+,29-,30+,31-,33-,35+,36+/m1/s1 |
| Smiles | CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC=C(C)C)C(=O)OC[C@H]4CCN5[C@H]4CCC5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Lineare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Liparis Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients