Periplogenin Glucoside
PubChem CID: 14284305
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| Compound Synonyms | periplogenin glucoside, 3-((3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, CHEMBL462439 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C29H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FECZMYDDHKVQIA-CZGJECLASA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -3.069 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.748 |
| Compound Name | Periplogenin Glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7189982000000033 |
| Inchi | InChI=1S/C29H44O10/c1-26-7-3-16(38-25-24(34)23(33)22(32)20(13-30)39-25)12-28(26,35)9-5-19-18(26)4-8-27(2)17(6-10-29(19,27)36)15-11-21(31)37-14-15/h11,16-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t16-,17+,18-,19+,20+,22+,23-,24+,25+,26+,27+,28-,29-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Streptocaulon Juventas (Plant) Rel Props:Source_db:cmaup_ingredients