(4S)-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-2,4-dimethoxy-10-methylacridine-3,9-dione
PubChem CID: 162973995
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-2,4-dimethoxy-10-methylacridine-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C26H31NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYOPPPFKARDLAQ-FYUFWLIQSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -4.118 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.32 |
| Compound Name | (4S)-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-hydroxy-2,4-dimethoxy-10-methylacridine-3,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 437.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 437.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 437.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.429573200000002 |
| Inchi | InChI=1S/C26H31NO5/c1-16(2)10-9-11-17(3)14-15-26(32-6)24-20(22(29)23(31-5)25(26)30)21(28)18-12-7-8-13-19(18)27(24)4/h7-8,10,12-14,29H,9,11,15H2,1-6H3/b17-14+/t26-/m0/s1 |
| Smiles | CC(=CCC/C(=C/C[C@@]1(C2=C(C(=C(C1=O)OC)O)C(=O)C3=CC=CC=C3N2C)OC)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Mannii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Galium Aparine (Plant) Rel Props:Source_db:cmaup_ingredients