Macrostemonoside I
PubChem CID: 101923513
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| Compound Synonyms | Macrostemonoside I, 162413-63-0, HY-N12148, DA-55167, CS-0892523, E88978, (1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one |
|---|---|
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (1R,2S,4S,7S,8R,9S,12S,13S,16S,18R)-16-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C45H72O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJQIUNYJNFYSNA-XUNUXSPPSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -2.824 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.766 |
| Compound Name | Macrostemonoside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 932.462 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 932.462 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 933.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.174716200000004 |
| Inchi | InChI=1S/C45H72O20/c1-18(17-59-40-37(56)34(53)31(50)26(14-46)61-40)7-10-45(58)19(2)30-25(65-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)60-42-39(36(55)33(52)28(16-48)63-42)64-41-38(57)35(54)32(51)27(15-47)62-41/h19-28,30-42,46-48,50-58H,1,5-17H2,2-4H3/t19-,20+,21-,22+,23-,24-,25-,26+,27+,28+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43-,44+,45?/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[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)CO)O)O)O)C)C)OC1(CCC(=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 Allium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Allium Macrostemon (Plant) Rel Props:Source_db:cmaup_ingredients