[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-3-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
PubChem CID: 5315626
Connections displayed (default: 10).
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-3-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C26H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYWRZNVUSMYKCQ-PLZYDYQLSA-N |
| Fcsp3 | 0.5384615384615384 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-3-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.194 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 520.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1643922000000027 |
| Inchi | InChI=1S/C26H32O11/c1-12-10-34-17-9-15(8-16(27)19(17)20(12)28)36-25-23(31)22(30)21(29)18(37-25)11-35-24(32)13-4-6-14(7-5-13)26(2,3)33/h4,8-10,14,18,21-23,25,27,29-31,33H,5-7,11H2,1-3H3/t14?,18-,21-,22+,23-,25-/m1/s1 |
| Smiles | CC1=COC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CCC(CC4)C(C)(C)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calycanthus Floridus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chimonanthus Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients