3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole
PubChem CID: 71725437
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| Compound Synonyms | CHEMBL2385455 |
|---|---|
| Topological Polar Surface Area | 57.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02769 |
| Iupac Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole |
| Prediction Hob | 0.0 |
| Xlogp | 15.9 |
| Molecular Formula | C57H66N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQUBRQMHOZTSFY-BVDGQYGUSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -8.443 |
| Rotatable Bond Count | 13.0 |
| Logd | 8.202 |
| Compound Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-methoxy-3,5-dimethyl-11H-pyrano[3,2-a]carbazol-10-yl]-9-methoxy-3,5,11-trimethylpyrano[3,2-a]carbazole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 842.502 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 842.502 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 843.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -14.500519825396823 |
| Inchi | InChI=1S/C57H66N2O4/c1-34(2)16-14-18-36(5)22-26-56(9)28-24-41-51-44(30-38(7)54(41)62-56)40-20-21-48(60-12)50(52(40)58-51)46-32-43-45-31-39(8)55-42(53(45)59(11)47(43)33-49(46)61-13)25-29-57(10,63-55)27-23-37(6)19-15-17-35(3)4/h16-17,20-25,28-33,58H,14-15,18-19,26-27H2,1-13H3/b36-22+,37-23+ |
| Smiles | CC1=CC2=C(C3=C1OC(C=C3)(C)C/C=C(\C)/CCC=C(C)C)NC4=C2C=CC(=C4C5=C(C=C6C(=C5)C7=C(N6C)C8=C(C(=C7)C)OC(C=C8)(C)C/C=C(\C)/CCC=C(C)C)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all