Pingbeinine
PubChem CID: 131457
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| Compound Synonyms | Pingbeinine, 131984-89-9, (3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol, 37P8E5LJ3X, UNII-37P8E5LJ3X, Q15425269, 16,28-Secosolanid-5-ene-3,16,25-triol, 28-methyl-, (3beta,16beta,25beta)- |
|---|---|
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,8S,9S,10R,13S,14S,16S,17R)-17-[(1S)-1-[(2R,5R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C28H47NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JTBAWWCDNDKCDH-NCGAYPANSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -5.742 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.96 |
| Compound Name | Pingbeinine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 445.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 445.356 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 445.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.243265600000003 |
| Inchi | InChI=1S/C28H47NO3/c1-17(23-10-11-26(2,32)16-29(23)5)25-24(31)15-22-20-7-6-18-14-19(30)8-12-27(18,3)21(20)9-13-28(22,25)4/h6,17,19-25,30-32H,7-16H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,25+,26-,27+,28+/m1/s1 |
| Smiles | C[C@H]([C@H]1CC[C@@](CN1C)(C)O)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients