[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-(3-hydroxy-3-methylbutyl)-5-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoate
PubChem CID: 72698099
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-(3-hydroxy-3-methylbutyl)-5-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C30H45NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJSMUSWHEJNUGS-UGGHXRRZSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.047 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.662 |
| Compound Name | [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 3-(3-hydroxy-3-methylbutyl)-5-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 547.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 547.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 547.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.601717953846157 |
| Inchi | InChI=1S/C30H45NO8/c1-18(2)7-8-19-14-22(28(35)37-16-21-10-13-31-12-5-6-23(21)31)15-20(9-11-30(3,4)36)27(19)39-29-26(34)25(33)24(32)17-38-29/h7,14-15,21,23-26,29,32-34,36H,5-6,8-13,16-17H2,1-4H3/t21-,23+,24+,25+,26-,29+/m1/s1 |
| Smiles | CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)CCC(C)(C)O)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 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