Gerrardine
PubChem CID: 442637
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| Compound Synonyms | Gerrardine, CHEBI:5339, CHEMBL521150, C10147, (3S,4S)-3-[(2R,5R)-5-[(3S,4S)-4-hydroxydithiolan-3-yl]-1-methylpyrrolidin-2-yl]dithiolan-4-ol, AC1L9D4N, DTXSID90930741, Q27106724, 3,3'-(1-Methylpyrrolidine-2,5-diyl)di(1,2-dithiolan-4-ol), (3S,4S)-3-[(2R,5R)-5-[(3S,4S)-4-hydroxydithiolan-3-yl]-1-methyl-pyrrolidin-2-yl]dithiolan-4-ol |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,4S)-3-[(2R,5R)-5-[(3S,4S)-4-hydroxydithiolan-3-yl]-1-methylpyrrolidin-2-yl]dithiolan-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C11H19NO2S4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEZBZIDWLUURMB-VCACHIOZSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.137 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.25 |
| Compound Name | Gerrardine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 325.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.03 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 325.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1673851999999996 |
| Inchi | InChI=1S/C11H19NO2S4/c1-12-6(10-8(13)4-15-17-10)2-3-7(12)11-9(14)5-16-18-11/h6-11,13-14H,2-5H2,1H3/t6-,7-,8+,9+,10+,11+/m1/s1 |
| Smiles | CN1[C@H](CC[C@@H]1[C@H]2[C@H](CSS2)O)[C@H]3[C@H](CSS3)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cassipourea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients