(10R)-10-[(9S)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
PubChem CID: 163191209
Connections displayed (default: 10).
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10R)-10-[(9S)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 13.2 |
| Molecular Formula | C50H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OYOMKXPSOXDUMB-WHORRAODSA-N |
| Fcsp3 | 0.32 |
| Logs | -0.409 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.286 |
| Compound Name | (10R)-10-[(9S)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8-trihydroxy-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 | -12.549845696551726 |
| Inchi | InChI=1S/C50H54O8/c1-26(2)11-9-13-28(5)15-16-33-38(51)25-37-43(35-20-31(8)22-40(53)45(35)50(57)47(37)48(33)55)42-34-19-30(7)21-39(52)44(34)49(56)46-36(42)23-32(24-41(46)54)58-18-17-29(6)14-10-12-27(3)4/h11-12,15,17,19-25,42-43,51-55H,9-10,13-14,16,18H2,1-8H3/b28-15+,29-17+/t42-,43+/m0/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3[C@@H]2[C@H]4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)OC/C=C(\C)/CCC=C(C)C)O)C/C=C(\C)/CCC=C(C)C)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