(7R)-7-[(2R)-8-[(3S)-6-carboxy-1-phenylhex-1-en-3-yl]-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid
PubChem CID: 162856789
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (7R)-7-[(2R)-8-[(3S)-6-carboxy-1-phenylhex-1-en-3-yl]-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C41H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAGZNEMPFYNJSA-RKKDRKJOSA-N |
| Fcsp3 | 0.2439024390243902 |
| Logs | -2.928 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.583 |
| Compound Name | (7R)-7-[(2R)-8-[(3S)-6-carboxy-1-phenylhex-1-en-3-yl]-5,7-dihydroxy-4-oxo-2-phenyl-2,3-dihydrochromen-6-yl]-7-phenylhept-5-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 660.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 660.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.35547957959184 |
| Inchi | InChI=1S/C41H40O8/c42-32-26-33(29-18-9-3-10-19-29)49-41-36(30(20-13-23-35(45)46)25-24-27-14-5-1-6-15-27)39(47)37(40(48)38(32)41)31(28-16-7-2-8-17-28)21-11-4-12-22-34(43)44/h1-3,5-11,14-19,21,24-25,30-31,33,47-48H,4,12-13,20,22-23,26H2,(H,43,44)(H,45,46)/t30-,31+,33+/m0/s1 |
| Smiles | C1[C@@H](OC2=C(C(=C(C(=C2C1=O)O)[C@H](C=CCCCC(=O)O)C3=CC=CC=C3)O)[C@@H](CCCC(=O)O)C=CC4=CC=CC=C4)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hovenia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients