(5R)-5-[(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-6-enoic acid
PubChem CID: 162907296
Connections displayed (default: 10).
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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 | (5R)-5-[(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-6-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C41H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDGBAYIBHQEDHS-IALKSABESA-N |
| Fcsp3 | 0.2439024390243902 |
| Logs | -3.133 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.987 |
| Compound Name | (5R)-5-[(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-6-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 | -8.50667957959184 |
| Inchi | InChI=1S/C41H40O8/c42-32-26-33(29-16-8-3-9-17-29)49-41-37(31(19-11-21-35(45)46)25-23-28-14-6-2-7-15-28)39(47)36(40(48)38(32)41)30(18-10-20-34(43)44)24-22-27-12-4-1-5-13-27/h1-9,12-17,22-25,30-31,33,47-48H,10-11,18-21,26H2,(H,43,44)(H,45,46)/t30-,31+,33-/m1/s1 |
| Smiles | C1[C@@H](OC2=C(C(=C(C(=C2C1=O)O)[C@H](CCCC(=O)O)C=CC3=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