(5r,5'r)-7,7'-(6,6'-Dihydroxy-5,5'-dimethoxy[1,1'-biphenyl]-3,3'-diyl)bis[5-methoxy-1-phenylheptan-3-one]
PubChem CID: 101839116
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| Compound Synonyms | (5r,5'r)-7,7'-(6,6'-dihydroxy-5,5'-dimethoxy[1,1'-biphenyl]-3,3'-diyl)bis[5-methoxy-1-phenylheptan-3-one] |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R)-7-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(3R)-3-methoxy-5-oxo-7-phenylheptyl]phenyl]-5-methoxyphenyl]-5-methoxy-1-phenylheptan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C42H50O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XDKNCHOSODDEEH-LQFQNGICSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -5.173 |
| Rotatable Bond Count | 21.0 |
| Logd | 3.929 |
| Compound Name | (5r,5'r)-7,7'-(6,6'-Dihydroxy-5,5'-dimethoxy[1,1'-biphenyl]-3,3'-diyl)bis[5-methoxy-1-phenylheptan-3-one] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.351 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 682.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.415094800000001 |
| Inchi | InChI=1S/C42H50O8/c1-47-35(27-33(43)19-15-29-11-7-5-8-12-29)21-17-31-23-37(41(45)39(25-31)49-3)38-24-32(26-40(50-4)42(38)46)18-22-36(48-2)28-34(44)20-16-30-13-9-6-10-14-30/h5-14,23-26,35-36,45-46H,15-22,27-28H2,1-4H3/t35-,36-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CC[C@H](CC(=O)CCC3=CC=CC=C3)OC)OC)O)CC[C@H](CC(=O)CCC4=CC=CC=C4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients