[(3R,7S)-8-[(1S,4aS,6R,7R,7aS)-6-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethyloctyl] (1R,4aS,7R,7aS)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
PubChem CID: 162915204
Connections displayed (default: 10).
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| Topological Polar Surface Area | 310.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | [(3R,7S)-8-[(1S,4aS,6R,7R,7aS)-6-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethyloctyl] (1R,4aS,7R,7aS)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C42H66O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIUZSBAXPZBGBT-ZSRQLXGZSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.038 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.085 |
| Compound Name | [(3R,7S)-8-[(1S,4aS,6R,7R,7aS)-6-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonyl]oxy-3,7-dimethyloctyl] (1R,4aS,7R,7aS)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 890.415 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 890.415 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 891.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.191914000000002 |
| Inchi | InChI=1S/C42H66O20/c1-18(9-11-55-36(52)23-16-58-39(29-21(23)8-10-42(29,4)54)62-41-35(51)33(49)31(47)27(14-44)60-41)6-5-7-19(2)15-56-37(53)24-17-57-38(28-20(3)25(45)12-22(24)28)61-40-34(50)32(48)30(46)26(13-43)59-40/h16-22,25-35,38-41,43-51,54H,5-15H2,1-4H3/t18-,19+,20+,21-,22-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,38+,39-,40-,41-,42-/m1/s1 |
| Smiles | C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC[C@@H](C)CCC[C@@H](C)CCOC(=O)C3=CO[C@@H]([C@H]4[C@@H]3CC[C@@]4(C)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peumus Boldus (Plant) Rel Props:Source_db:cmaup_ingredients