[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
PubChem CID: 6420067
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| Compound Synonyms | Prestwick_1037, Prestwick0_000684, Prestwick1_000684, Prestwick2_000684, SPBio_002728, HMS1570I09, AKOS003673676, CCG-208357, AJ-738/21166018, SR-05000002296, SR-05000002296-2 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C16H27NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LMFKRLGHEKVMNT-SLTLEMIRSA-N |
| Fcsp3 | 0.8125 |
| Logs | -1.54 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.373 |
| Compound Name | [(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 313.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 313.39 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8943427999999993 |
| Inchi | InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14+,16?/m0/s1 |
| Smiles | CC(C)C(C(C)OC)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynoglossum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Arguzioides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Curassavicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heliotropium Eichwaldii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Heliotropium Olgae (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Heliotropium Ramosissimum (Plant) Rel Props:Source_db:cmaup_ingredients