[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate
PubChem CID: 163029114
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C32H47NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUWXTZLZXAPSFM-JCTHZLKHSA-N |
| Fcsp3 | 0.65625 |
| Logs | -4.023 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.371 |
| Compound Name | [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 4-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-bis(3-methylbut-2-enyl)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 557.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 557.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 557.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.129013600000004 |
| Inchi | InChI=1S/C32H47NO7/c1-6-26-27(34)28(35)29(36)32(39-26)40-30-21(11-9-19(2)3)16-24(17-22(30)12-10-20(4)5)31(37)38-18-23-13-15-33-14-7-8-25(23)33/h9-10,16-17,23,25-29,32,34-36H,6-8,11-15,18H2,1-5H3/t23-,25+,26-,27-,28+,29-,32+/m1/s1 |
| Smiles | CC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2CC=C(C)C)C(=O)OC[C@H]3CCN4[C@H]3CCC4)CC=C(C)C)O)O)O |
| 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