(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(21),5(10),6,8,13,15,19-heptaene-7,20-diol
PubChem CID: 155557472
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| Compound Synonyms | CHEMBL4559025 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| 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(21),5(10),6,8,13,15,19-heptaene-7,20-diol |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C26H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QECXNZQRRKUQHV-SSOJOUAXSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.804 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.602 |
| 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(21),5(10),6,8,13,15,19-heptaene-7,20-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.838824799999999 |
| Inchi | InChI=1S/C26H28O6/c1-13(2)6-7-14-18(27)11-20-21(24(14)29-5)25-17(12-30-20)16-10-19(28)23-15(22(16)31-25)8-9-26(3,4)32-23/h6,8-11,17,25,27-28H,7,12H2,1-5H3/t17-,25+/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C5C=CC(OC5=C(C=C34)O)(C)C)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients