(1R,13R,14S,21S)-14,21-dihydroxy-6,17-bis(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: 139051593
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4169424 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,13R,14S,21S)-14,21-dihydroxy-6,17-bis(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 | C34H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPLIVUZHQHSYKQ-JSXXVPJUSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.933 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.698 |
| Compound Name | (1R,13R,14S,21S)-14,21-dihydroxy-6,17-bis(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 | 548.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 548.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.402730053658539 |
| Inchi | InChI=1S/C34H28O7/c35-23-17-21(13-11-19-7-3-1-4-8-19)39-25-15-16-26-29(27(23)25)30-28-24(36)18-22(14-12-20-9-5-2-6-10-20)40-33(28)32(38)34(41-26)31(30)37/h1-10,15-18,30-32,34,37-38H,11-14H2/t30-,31-,32+,34+/m0/s1 |
| Smiles | C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC4=C3[C@H]5[C@@H]([C@@H](O4)[C@@H](C6=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