Achyrodimer B
PubChem CID: 11399558
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ACHYRODIMER B, CHEMBL452463 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 6-[(1S,3S)-2-(4-hydroxyphenyl)-3-(4-methoxy-6-oxopyran-2-yl)-4-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]cyclobutyl]-4-methoxypyran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C34H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIGTUGDPCRCLDT-UPKWFXTKSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.629 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.476 |
| Compound Name | Achyrodimer B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 650.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8920969404255351 |
| Inchi | InChI=1S/C34H34O13/c1-42-20-11-22(45-25(37)13-20)29-27(16-3-7-18(36)8-4-16)30(23-12-21(43-2)14-26(38)46-23)28(29)17-5-9-19(10-6-17)44-34-33(41)32(40)31(39)24(15-35)47-34/h3-14,24,27-36,39-41H,15H2,1-2H3/t24-,27?,28?,29+,30+,31-,32+,33-,34-/m1/s1 |
| Smiles | COC1=CC(=O)OC(=C1)[C@H]2C([C@@H](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 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyrocline Bogotensis (Plant) Rel Props:Source_db:cmaup_ingredients