I(2)-D-Glucopyranoside, (2I+/-,3I(2),5I+/-,25R)-26-(I(2)-D-glucopyranosyloxy)-2-hydroxyfurost-20(22)-en-3-yl 6-O-I(2)-D-xylopyranosyl-
PubChem CID: 6326201
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| Compound Synonyms | DTXSID101106171, 425644-95-7, I(2)-D-Glucopyranoside, (2I+/-,3I(2),5I+/-,25R)-26-(I(2)-D-glucopyranosyloxy)-2-hydroxyfurost-20(22)-en-3-yl 6-O-I(2)-D-xylopyranosyl- |
|---|---|
| Topological Polar Surface Area | 287.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(1R,2S,4S,8S,9S,12S,13S,15R,16R,18S)-15-hydroxy-7,9,13-trimethyl-16-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-6-yl]-2-methylbutoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C44H72O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AALVUUMVCUHIRJ-QLADEKFDSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.214 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.217 |
| Compound Name | I(2)-D-Glucopyranoside, (2I+/-,3I(2),5I+/-,25R)-26-(I(2)-D-glucopyranosyloxy)-2-hydroxyfurost-20(22)-en-3-yl 6-O-I(2)-D-xylopyranosyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 888.472 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 888.472 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 889.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.226160400000005 |
| Inchi | InChI=1S/C44H72O18/c1-18(15-56-41-38(54)35(51)33(49)29(14-45)61-41)5-8-26-19(2)31-28(59-26)12-23-21-7-6-20-11-27(24(46)13-44(20,4)22(21)9-10-43(23,31)3)60-42-39(55)36(52)34(50)30(62-42)17-58-40-37(53)32(48)25(47)16-57-40/h18,20-25,27-42,45-55H,5-17H2,1-4H3/t18-,20+,21-,22+,23+,24-,25-,27-,28+,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,41-,42-,43+,44+/m1/s1 |
| Smiles | CC1=C(O[C@@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3C2)CC[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[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)C)C)CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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