(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-2-[(1E,5E,9Z)-11-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 163026704
Connections displayed (default: 10).
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| Topological Polar Surface Area | 376.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-2-[(1E,5E,9Z)-11-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C44H74O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUMVTVIIJUIDOO-MJVOIARISA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.068 |
| Rotatable Bond Count | 19.0 |
| Logd | -1.476 |
| Compound Name | (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-2-[(1E,5E,9Z)-11-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10-trimethylundeca-1,5,9-trienoxy]-5-hydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 986.457 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 986.457 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 987.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.903922400000002 |
| Inchi | InChI=1S/C44H74O24/c1-17(9-7-11-18(2)15-59-43-38(33(55)28(50)23(13-45)64-43)67-41-35(57)31(53)26(48)21(5)62-41)10-8-12-19(3)16-60-44-39(68-42-36(58)32(54)27(49)22(6)63-42)37(29(51)24(14-46)65-44)66-40-34(56)30(52)25(47)20(4)61-40/h10-11,16,20-58H,7-9,12-15H2,1-6H3/b17-10+,18-11-,19-16+/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42+,43-,44-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CO[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Erubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Source_db:cmaup_ingredients