(10S)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-10-[(9R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-6-methyl-10H-anthracen-9-one
PubChem CID: 11181897
Connections displayed (default: 10).
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| Topological Polar Surface Area | 134.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10S)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-10-[(9R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-6-methyl-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 13.1 |
| Molecular Formula | C50H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBUDJYQWKSZGTP-BKQXBYFJSA-N |
| Fcsp3 | 0.32 |
| Logs | -1.58 |
| Rotatable Bond Count | 13.0 |
| Logd | 5.727 |
| Compound Name | (10S)-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-10-[(9R)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-6-methyl-10H-anthracen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 783.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -12.420845696551725 |
| Inchi | InChI=1S/C50H54O8/c1-27(2)11-9-13-29(5)15-17-57-33-23-37-43(35-19-31(7)21-39(51)45(35)49(55)47(37)41(53)25-33)44-36-20-32(8)22-40(52)46(36)50(56)48-38(44)24-34(26-42(48)54)58-18-16-30(6)14-10-12-28(3)4/h11-12,15-16,19-26,43-44,51-54H,9-10,13-14,17-18H2,1-8H3/b29-15+,30-16+/t43-,44+ |
| Smiles | CC1=CC2=C(C(=O)C3=C([C@@H]2[C@@H]4C5=C(C(=O)C6=C4C=C(C=C6O)C)C(=CC(=C5)OC/C=C(/CCC=C(C)C)\C)O)C=C(C=C3O)OC/C=C(/CCC=C(C)C)\C)C(=C1)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients