methyl (4S,5E,6S)-5-ethylidene-4-[2-[4-[2-[(4S,5E,6S)-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carbonyl]oxyethyl]phenoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 11972457
Connections displayed (default: 10).
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| Topological Polar Surface Area | 343.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 72.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl (4S,5E,6S)-5-ethylidene-4-[2-[4-[2-[(4S,5E,6S)-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carbonyl]oxyethyl]phenoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C49H60O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLUXLTNBQWEXEX-SGIMBDBDSA-N |
| Fcsp3 | 0.5102040816326531 |
| Logs | -3.444 |
| Rotatable Bond Count | 23.0 |
| Logd | 0.902 |
| Compound Name | methyl (4S,5E,6S)-5-ethylidene-4-[2-[4-[2-[(4S,5E,6S)-5-ethylidene-4-[2-[4-(2-hydroxyethyl)phenoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carbonyl]oxyethyl]phenoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1016.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1016.35 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1017.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.334908533333338 |
| Inchi | InChI=1S/C49H60O23/c1-4-28-30(32(44(61)63-3)22-65-46(28)71-48-42(59)40(57)38(55)34(20-51)69-48)18-36(53)68-27-12-8-25(9-13-27)15-17-64-45(62)33-23-66-47(72-49-43(60)41(58)39(56)35(21-52)70-49)29(5-2)31(33)19-37(54)67-26-10-6-24(7-11-26)14-16-50/h4-13,22-23,30-31,34-35,38-43,46-52,55-60H,14-21H2,1-3H3/b28-4+,29-5+/t30-,31-,34+,35+,38+,39+,40-,41-,42+,43+,46-,47-,48-,49-/m0/s1 |
| Smiles | C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC3=CC=C(C=C3)CCOC(=O)C4=CO[C@H](/C(=C/C)/[C@@H]4CC(=O)OC5=CC=C(C=C5)CCO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syringa Afghanica (Plant) Rel Props:Source_db:cmaup_ingredients