JujubosideB
PubChem CID: 45358134
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| Compound Synonyms | JujubosideB, Jujuboside-B, DTXSID80670023, PUBCHEM_45358134, AKOS015965496, AC-20265, AC-33979 |
|---|---|
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3R,4R,5R,6R)-2-[(2S,3R,4R,5R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,4S,7R,9S,13R,17S,18S,20R)-18-hydroxy-4,8,8,12,18-pentamethyl-20-(2-methylprop-1-enyl)-21,23-dioxahexacyclo[18.2.1.01,17.03,16.04,13.07,12]tricosan-9-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C52H84O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFOFQZZEGDPXTG-ZHUYPZMKSA-N |
| Fcsp3 | 0.9615384615384616 |
| Logs | -3.886 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.822 |
| Compound Name | JujubosideB |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1044.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1044.55 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1045.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.969082600000004 |
| Inchi | InChI=1S/C52H84O21/c1-22(2)15-52-20-50(8,63)42-24-9-10-30-48(6,25(24)16-51(42,73-52)21-66-52)13-11-29-47(4,5)31(12-14-49(29,30)7)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24?,25?,26-,27-,28-,29+,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,48+,49?,50+,51-,52+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H](CO[C@H]2O[C@H]3CCC4([C@@H]5CCC6[C@H]7[C@@](C[C@]8(OC[C@]7(O8)CC6[C@@]5(CC[C@H]4C3(C)C)C)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients