(1R,13R,14S,21S)-14,21-dihydroxy-17-[2-(4-methoxyphenyl)ethyl]-7-(2-phenylethyl)-6,12,16-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),7,15(20),17-hexaene-9,19-dione
PubChem CID: 145952492
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4173142 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,13R,14S,21S)-14,21-dihydroxy-17-[2-(4-methoxyphenyl)ethyl]-7-(2-phenylethyl)-6,12,16-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),7,15(20),17-hexaene-9,19-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C35H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZWPXGNIZVCNSE-ZSGBKPLLSA-N |
| Fcsp3 | 0.2571428571428571 |
| Logs | -3.879 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.639 |
| Compound Name | (1R,13R,14S,21S)-14,21-dihydroxy-17-[2-(4-methoxyphenyl)ethyl]-7-(2-phenylethyl)-6,12,16-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),7,15(20),17-hexaene-9,19-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 578.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4804858651162816 |
| Inchi | InChI=1S/C35H30O8/c1-40-21-11-7-20(8-12-21)10-14-23-18-26(37)30-28-24-15-16-27-29(33(24)43-35(31(28)38)32(39)34(30)42-23)25(36)17-22(41-27)13-9-19-5-3-2-4-6-19/h2-8,11-12,15-18,28,31-32,35,38-39H,9-10,13-14H2,1H3/t28-,31+,32-,35-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)[C@H]([C@H]4[C@H]([C@@H]3C5=C(O4)C6=C(C=C5)OC(=CC6=O)CCC7=CC=CC=C7)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