(1R,13R,14S,21S)-3,14,21-trihydroxy-8,17-bis[2-(4-methoxyphenyl)ethyl]-9,12,16-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,4,7,10,15(20),17-hexaene-6,19-dione
PubChem CID: 145958718
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4162553 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,13R,14S,21S)-3,14,21-trihydroxy-8,17-bis[2-(4-methoxyphenyl)ethyl]-9,12,16-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,4,7,10,15(20),17-hexaene-6,19-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C36H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHDWLZOYAPNQPI-FJLMOIIKSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -7.081 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.583 |
| Compound Name | (1R,13R,14S,21S)-3,14,21-trihydroxy-8,17-bis[2-(4-methoxyphenyl)ethyl]-9,12,16-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,4,7,10,15(20),17-hexaene-6,19-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 624.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.429015182608699 |
| Inchi | InChI=1S/C36H32O10/c1-42-20-9-3-18(4-10-20)7-13-22-15-25(37)24-17-27(39)29-30-28-26(38)16-23(14-8-19-5-11-21(43-2)12-6-19)45-34(28)32(41)36(31(30)40)46-35(29)33(24)44-22/h3-6,9-12,15-17,30-32,36,39-41H,7-8,13-14H2,1-2H3/t30-,31-,32+,36+/m0/s1 |
| Smiles | COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H]([C@H]4[C@H]([C@@H]3C5=C(C=C6C(=O)C=C(OC6=C5O4)CCC7=CC=C(C=C7)OC)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients