(1R,13R,14S,21S)-14,21-dihydroxy-17-[2-(4-methoxyphenyl)ethyl]-6-(2-phenylethyl)-7,12,16-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15(20),17-hexaene-4,19-dione
PubChem CID: 145972941
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| Compound Synonyms | CHEMBL4177275 |
|---|---|
| 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]-6-(2-phenylethyl)-7,12,16-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15(20),17-hexaene-4,19-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C35H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOMIUEOZTDQZLT-SSFQEFBSSA-N |
| Fcsp3 | 0.2571428571428571 |
| Logs | -4.042 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.596 |
| Compound Name | (1R,13R,14S,21S)-14,21-dihydroxy-17-[2-(4-methoxyphenyl)ethyl]-6-(2-phenylethyl)-7,12,16-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15(20),17-hexaene-4,19-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)10-14-23-18-25(37)29-31-30-27(43-35(32(31)38)33(39)34(29)42-23)16-15-26-28(30)24(36)17-22(41-26)13-9-19-5-3-2-4-6-19/h2-8,11-12,15-18,31-33,35,38-39H,9-10,13-14H2,1H3/t31-,32-,33+,35+/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(O4)C=CC6=C5C(=O)C=C(O6)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