Pachysamine E
PubChem CID: 10071262
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| Compound Synonyms | Pachysamine E, NS00094288 |
|---|---|
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | N-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C28H48N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGEUOPIPYIANSI-JSAOENQUSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -5.234 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.098 |
| Compound Name | Pachysamine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.377 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.072371000000001 |
| Inchi | InChI=1S/C28H48N2O/c1-18(2)16-26(31)29-21-12-14-27(4)20(17-21)8-9-22-24-11-10-23(19(3)30(6)7)28(24,5)15-13-25(22)27/h16,19-25H,8-15,17H2,1-7H3,(H,29,31)/t19-,20-,21+,22-,23+,24-,25-,27-,28+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)NC(=O)C=C(C)C)C)C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients