[(6aR,11aR)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[5,6-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone
PubChem CID: 25208908
Connections displayed (default: 10).
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| Topological Polar Surface Area | 159.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(6aR,11aR)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[5,6-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone |
| Prediction Hob | 0.0 |
| Xlogp | 11.9 |
| Molecular Formula | C50H50O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYUZDUFYWMTORD-RLFKZRTMSA-N |
| Fcsp3 | 0.3 |
| Logs | -1.945 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.839 |
| Compound Name | [(6aR,11aR)-3,9-dihydroxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-8-yl]-[5,6-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-7-(3-methylbut-2-enyl)-1-benzofuran-3-yl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 810.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 810.34 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 810.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -12.091228000000003 |
| Inchi | InChI=1S/C50H50O10/c1-24(2)9-12-27-17-33-41(21-37(27)51)57-23-36-31-19-35(43(54)29(13-10-25(3)4)46(31)58-48(33)36)45(56)42-34-20-39(53)44(55)30(14-11-26(5)6)47(34)59-49(42)32-18-28-15-16-50(7,8)60-40(28)22-38(32)52/h9-11,15-22,36,48,51-55H,12-14,23H2,1-8H3/t36-,48-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C(C(=C(C=C34)C(=O)C5=C(OC6=C(C(=C(C=C56)O)O)CC=C(C)C)C7=C(C=C8C(=C7)C=CC(O8)(C)C)O)O)CC=C(C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Betonicum (Plant) Rel Props:Source_db:cmaup_ingredients