(4S,5E,6R)-5-ethylidene-4-[2-[(1R,2R,3S,4S)-3-[[2-[(2S,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxymethyl]-4-[(2S)-1-hydroxypropan-2-yl]-2-methylcyclopentyl]oxy-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid
PubChem CID: 162973279
Connections displayed (default: 10).
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| Topological Polar Surface Area | 354.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (4S,5E,6R)-5-ethylidene-4-[2-[(1R,2R,3S,4S)-3-[[2-[(2S,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxymethyl]-4-[(2S)-1-hydroxypropan-2-yl]-2-methylcyclopentyl]oxy-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C43H62O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCVHEYYKXYZLNQ-SHILESBBSA-N |
| Fcsp3 | 0.7209302325581395 |
| Logs | -1.919 |
| Rotatable Bond Count | 20.0 |
| Logd | 0.216 |
| Compound Name | (4S,5E,6R)-5-ethylidene-4-[2-[(1R,2R,3S,4S)-3-[[2-[(2S,3E,4R)-3-ethylidene-5-methoxycarbonyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxymethyl]-4-[(2S)-1-hydroxypropan-2-yl]-2-methylcyclopentyl]oxy-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 946.368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 946.368 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 946.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9294652000000045 |
| Inchi | InChI=1S/C43H62O23/c1-6-19-22(25(38(55)56)15-60-40(19)65-42-36(53)34(51)32(49)28(12-45)63-42)10-31(48)62-27-8-21(17(3)11-44)24(18(27)4)14-59-30(47)9-23-20(7-2)41(61-16-26(23)39(57)58-5)66-43-37(54)35(52)33(50)29(13-46)64-43/h6-7,15-18,21-24,27-29,32-37,40-46,49-54H,8-14H2,1-5H3,(H,55,56)/b19-6+,20-7+/t17-,18-,21+,22+,23-,24-,27-,28-,29+,32-,33+,34+,35-,36-,37+,40-,41+,42+,43-/m1/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)OC[C@@H]3[C@H]([C@@H](C[C@H]3[C@H](C)CO)OC(=O)C[C@@H]\4C(=CO[C@@H](/C4=C/C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Succirubra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients