[(2R,3S,4S,5R,6S)-6-[[(1S,4aS,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID: 155539786
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| Compound Synonyms | CHEMBL4515360 |
|---|---|
| Topological Polar Surface Area | 220.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(1S,4aS,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C28H36O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHWLRTMWEFHAJB-GTOZSZNGSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.232 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.012 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[[(1S,4aS,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.205 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 612.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3852580139534925 |
| Inchi | InChI=1S/C28H36O15/c1-13(29)43-27(2)11-18(30)28(36)7-8-39-26(24(27)28)42-25-23(35)22(34)21(33)17(41-25)12-40-19(31)6-5-14-9-15(37-3)20(32)16(10-14)38-4/h5-10,17-18,21-26,30,32-36H,11-12H2,1-4H3/b6-5+/t17-,18-,21-,22+,23-,24-,25+,26+,27+,28-/m1/s1 |
| Smiles | CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C(=C4)OC)O)OC)O)O)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caryopteris Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients