[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 163038972
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Is Pains | False |
| Molecular Formula | C28H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUYUUMDHHLBRHZ-RACHYXBSSA-N |
| Fcsp3 | 0.3214285714285714 |
| Rotatable Bond Count | 8.0 |
| Compound Name | [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-2-yl]methyl (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.163 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 540.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 540.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.771519943589745 |
| Inchi | InChI=1S/C28H28O11/c1-13-9-18(31)23(27-22(13)19(32)11-17(38-27)10-14(2)29)28-26(36)25(35)24(34)20(39-28)12-37-21(33)8-5-15-3-6-16(30)7-4-15/h3-9,11,20,24-26,28,30-31,34-36H,10,12H2,1-2H3/b8-5-/t20-,24-,25+,26-,28+/m1/s1 |
| Smiles | CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C\C4=CC=C(C=C4)O)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients