(2R,11R)-9-methoxy-17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol
PubChem CID: 155540104
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4516410 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 725.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,11R)-9-methoxy-17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C26H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIMZOSBNDDLQEY-AVRWGWEMSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -6.361 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.319 |
| Compound Name | (2R,11R)-9-methoxy-17,17-dimethyl-8-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.975382612903226 |
| Inchi | InChI=1S/C26H28O5/c1-14(2)6-7-16-19(27)12-21-22(24(16)28-5)25-18(13-29-21)15-8-9-20-17(23(15)30-25)10-11-26(3,4)31-20/h6,8-12,18,25,27H,7,13H2,1-5H3/t18-,25+/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C3C=CC5=C4C=CC(O5)(C)C)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients