9-[(2S)-2-hydroxy-3-[(2R)-3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
PubChem CID: 162883926
Connections displayed (default: 10).
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| Topological Polar Surface Area | 165.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 9-[(2S)-2-hydroxy-3-[(2R)-3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C34H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHOJVUSXFWDYQT-FCHUYYIVSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -4.692 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.881 |
| Compound Name | 9-[(2S)-2-hydroxy-3-[(2R)-3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.963786302127663 |
| Inchi | InChI=1S/C34H34O13/c1-33(2,38)22(16-44-32-28-20(12-14-42-28)26(40-6)18-8-10-24(37)46-30(18)32)47-34(3,4)21(35)15-43-31-27-19(11-13-41-27)25(39-5)17-7-9-23(36)45-29(17)31/h7-14,21-22,35,38H,15-16H2,1-6H3/t21-,22+/m0/s1 |
| Smiles | CC(C)([C@H](COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O[C@H](COC4=C5C(=C(C6=C4OC(=O)C=C6)OC)C=CO5)C(C)(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients