[2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate
PubChem CID: 10055640
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| Compound Synonyms | CHEMBL504897 |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C35H40O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CQPVVMPZTQAZOF-GGXQLTLYSA-N |
| Fcsp3 | 0.4571428571428571 |
| Logs | -4.425 |
| Rotatable Bond Count | 20.0 |
| Logd | 1.764 |
| Compound Name | [2-methyl-1-[(4Z)-5-oxo-4-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethylidene]oxolan-2-yl]prop-2-enyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 716.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.232 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 716.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.927930623529414 |
| Inchi | InChI=1S/C35H40O16/c1-18(2)30(51-29(41)13-10-24-8-11-26(12-9-24)45-20(4)37)27-16-25(34(42)49-27)14-15-43-35-33(48-23(7)40)32(47-22(6)39)31(46-21(5)38)28(50-35)17-44-19(3)36/h8-14,27-28,30-33,35H,1,15-17H2,2-7H3/b13-10+,25-14-/t27?,28-,30?,31-,32+,33-,35-/m1/s1 |
| Smiles | CC(=C)C(C1C/C(=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)/C(=O)O1)OC(=O)/C=C/C3=CC=C(C=C3)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiraea Prunifolia (Plant) Rel Props:Source_db:cmaup_ingredients