Achyrodimer C
PubChem CID: 11297362
Connections displayed (default: 10).
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| Compound Synonyms | ACHYRODIMER C, CHEMBL447638 |
|---|---|
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 4-methoxy-6-[3-(4-methoxy-6-oxopyran-2-yl)-2,4-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]cyclobutyl]pyran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C40H44O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDLOSEKDTGZMKZ-IBBGILEKSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.855 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.333 |
| Compound Name | Achyrodimer C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 812.253 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 812.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9725056965517269 |
| Inchi | InChI=1S/C40H44O18/c1-51-21-11-23(55-27(43)13-21)31-29(17-3-7-19(8-4-17)53-39-37(49)35(47)33(45)25(15-41)57-39)32(24-12-22(52-2)14-28(44)56-24)30(31)18-5-9-20(10-6-18)54-40-38(50)36(48)34(46)26(16-42)58-40/h3-14,25-26,29-42,45-50H,15-16H2,1-2H3/t25-,26-,29?,30?,31?,32?,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1 |
| Smiles | COC1=CC(=O)OC(=C1)C2C(C(C2C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=CC(=O)O5)OC)C6=CC=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyrocline Bogotensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients