Bis-5,5-nortrachelogenin
PubChem CID: 11542274
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| Compound Synonyms | Bis-5,5-nortrachelogenin, (3R,4R)-3-hydroxy-4-[[4-hydroxy-3-[2-hydroxy-5-[[(3R,4R)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one, 870480-56-1 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | UFFFFORCHIKZSY-CQYVORAFSA-N |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 13.0 |
| Heavy Atom Count | 54.0 |
| Compound Name | Bis-5,5-nortrachelogenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 746.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.257 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 746.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3R,4R)-3-hydroxy-4-[[4-hydroxy-3-[2-hydroxy-5-[[(3R,4R)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-3-methoxyphenyl]-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.895513288888891 |
| Inchi | InChI=1S/C40H42O14/c1-49-31-13-21(5-7-29(31)41)17-39(47)25(19-53-37(39)45)9-23-11-27(35(43)33(15-23)51-3)28-12-24(16-34(52-4)36(28)44)10-26-20-54-38(46)40(26,48)18-22-6-8-30(42)32(14-22)50-2/h5-8,11-16,25-26,41-44,47-48H,9-10,17-20H2,1-4H3/t25-,26-,39-,40-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C[C@@H]3COC(=O)[C@]3(CC4=CC(=C(C=C4)O)OC)O)OC)O)C[C@@H]5COC(=O)[C@]5(CC6=CC(=C(C=C6)O)OC)O |
| Xlogp | 4.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C40H42O14 |
- 1. Outgoing r'ship
FOUND_INto/from Wikstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients