beta-D-Glucopyranoside, (2alpha,3beta,5alpha,25R)-26-(beta-D-glucopyranosyloxy)-2,22-dihydroxyfurostan-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-
PubChem CID: 10677252
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| Compound Synonyms | beta-D-Glucopyranoside, (2alpha,3beta,5alpha,25R)-26-(beta-D-glucopyranosyloxy)-2,22-dihydroxyfurostan-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-, 290347-51-2, DTXSID401104524, (2I+/-,3I(2),5I+/-,25R)-26-(I(2)-D-Glucopyranosyloxy)-2,22-dihydroxyfurostan-3-yl 2-O-(6-deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 307.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C45H76O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WROHFEWGWYQNPP-QURHSSNOSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.875 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.053 |
| Compound Name | beta-D-Glucopyranoside, (2alpha,3beta,5alpha,25R)-26-(beta-D-glucopyranosyloxy)-2,22-dihydroxyfurostan-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 920.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 920.498 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 921.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.909920800000005 |
| Inchi | InChI=1S/C45H76O19/c1-18(17-58-40-37(55)35(53)32(50)28(15-46)61-40)8-11-45(57)19(2)30-27(64-45)13-24-22-7-6-21-12-26(25(48)14-44(21,5)23(22)9-10-43(24,30)4)60-42-39(36(54)33(51)29(16-47)62-42)63-41-38(56)34(52)31(49)20(3)59-41/h18-42,46-57H,6-17H2,1-5H3/t18-,19+,20+,21+,22-,23+,24+,25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41+,42-,43+,44+,45?/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)C)OC1(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients