(1R,5R,17R,19R)-9,19-dihydroxy-5-phenyl-19-[(E)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.02,11.03,8]henicosa-2(11),3(8),9-triene-7,13-dione
PubChem CID: 21592352
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5R,17R,19R)-9,19-dihydroxy-5-phenyl-19-[(E)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.02,11.03,8]henicosa-2(11),3(8),9-triene-7,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C32H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBHPJLGLCYCFQD-WBXZICPGSA-N |
| Fcsp3 | 0.3125 |
| Logs | -5.441 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.941 |
| Compound Name | (1R,5R,17R,19R)-9,19-dihydroxy-5-phenyl-19-[(E)-2-phenylethenyl]-4,12,18-trioxatetracyclo[15.3.1.02,11.03,8]henicosa-2(11),3(8),9-triene-7,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.486565461538462 |
| Inchi | InChI=1S/C32H30O7/c33-24-17-26(21-10-5-2-6-11-21)38-31-29-22-16-23(12-7-13-28(35)37-27(29)18-25(34)30(24)31)39-32(36,19-22)15-14-20-8-3-1-4-9-20/h1-6,8-11,14-15,18,22-23,26,34,36H,7,12-13,16-17,19H2/b15-14+/t22-,23-,26-,32+/m1/s1 |
| Smiles | C1C[C@@H]2C[C@H](C[C@@](O2)(/C=C/C3=CC=CC=C3)O)C4=C(C=C(C5=C4O[C@H](CC5=O)C6=CC=CC=C6)O)OC(=O)C1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Primula Auricula (Plant) Rel Props:Source_db:cmaup_ingredients