((1R,7AR)-hexahydro-1H-pyrrolizin-1-yl)methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzoate
PubChem CID: 11972460
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| Compound Synonyms | ((1R,7AR)-hexahydro-1H-pyrrolizin-1-yl)methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzoate |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C31H45NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQXZITIIHQHGBC-LLAIXQACSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -3.747 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.119 |
| Compound Name | ((1R,7AR)-hexahydro-1H-pyrrolizin-1-yl)methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 559.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 559.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 559.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5048896 |
| Inchi | InChI=1S/C31H45NO8/c1-18(2)7-9-20-14-23(30(37)38-17-22-11-13-32-12-5-6-24(22)32)15-21(10-8-19(3)4)29(20)40-31-28(36)27(35)26(34)25(16-33)39-31/h7-8,14-15,22,24-28,31,33-36H,5-6,9-13,16-17H2,1-4H3/t22-,24+,25+,26+,27-,28+,31-/m0/s1 |
| Smiles | CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC=C(C)C)C(=O)OC[C@@H]3CCN4[C@@H]3CCC4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liparis Loeselii (Plant) Rel Props:Source_db:cmaup_ingredients