(2R,11R)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-17,17-dimethyl-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: 155551974
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| Compound Synonyms | CHEMBL4576290 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,11R)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-17,17-dimethyl-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 | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C31H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHMJQKNWFPWODU-YYOKXOAASA-N |
| Fcsp3 | 0.4193548387096774 |
| Logs | -2.035 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.332 |
| Compound Name | (2R,11R)-8-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-17,17-dimethyl-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 | 504.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.197462600000002 |
| Inchi | InChI=1S/C31H36O6/c1-17(2)8-7-9-18(3)10-11-19-23(32)15-25-26(29(19)34-6)30-22(16-35-25)21-14-24(33)28-20(27(21)36-30)12-13-31(4,5)37-28/h8,10,12-15,22,30,32-33H,7,9,11,16H2,1-6H3/b18-10+/t22-,30+/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C5C=CC(OC5=C(C=C34)O)(C)C)OC)/C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients