[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(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
PubChem CID: 72698097
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(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 | 2.3 |
| Molecular Formula | C37H55NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSPWBLLZYCCEBQ-BDWJBMQISA-N |
| Fcsp3 | 0.7027027027027027 |
| Logs | -3.867 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.466 |
| Compound Name | [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(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 Swissadme | 0.0 |
| Exact Mass | 721.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 721.367 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 721.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9274730235294095 |
| Inchi | InChI=1S/C37H55NO13/c1-19(2)7-9-21-14-24(35(46)47-18-23-11-13-38-12-5-6-25(23)38)15-22(10-8-20(3)4)33(21)50-37-32(45)30(43)34(27(17-40)49-37)51-36-31(44)29(42)28(41)26(16-39)48-36/h7-8,14-15,23,25-32,34,36-37,39-45H,5-6,9-13,16-18H2,1-4H3/t23-,25+,26-,27-,28-,29+,30-,31-,32-,34-,36+,37+/m1/s1 |
| Smiles | CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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