((1S,7aS)-Hexahydro-1H-pyrrolizin-1-yl)methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)benzoate
PubChem CID: 72697949
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| Compound Synonyms | ((1S,7aS)-Hexahydro-1H-pyrrolizin-1-yl)methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)benzoate, 1415302-72-5 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| 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 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C30H43NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAFPNYIDCGNPKO-RDPLUHNXSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -3.842 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.737 |
| Compound Name | ((1S,7aS)-Hexahydro-1H-pyrrolizin-1-yl)methyl 3,5-bis(3-methylbut-2-en-1-yl)-4-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 529.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 529.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 529.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.42212090526316 |
| Inchi | InChI=1S/C30H43NO7/c1-18(2)7-9-20-14-23(29(35)36-16-22-11-13-31-12-5-6-24(22)31)15-21(10-8-19(3)4)28(20)38-30-27(34)26(33)25(32)17-37-30/h7-8,14-15,22,24-27,30,32-34H,5-6,9-13,16-17H2,1-4H3/t22-,24+,25+,26+,27-,30+/m1/s1 |
| Smiles | CC(=CCC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@H](CO2)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 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