Bispyrafoline D
PubChem CID: 11273983
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bispyrafoline D, 832726-58-6, AKOS040734279, 10-[9-hydroxy-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-10-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol |
|---|---|
| Topological Polar Surface Area | 90.5 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-[9-hydroxy-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-10-yl]-3,8-dimethyl-3-(4-methylpent-3-enyl)-11H-pyrano[3,2-a]carbazol-9-ol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 12.2 |
| Is Pains | False |
| Molecular Formula | C46H48N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTFGIJSSZQHPNT-UHFFFAOYSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -5.179 |
| Rotatable Bond Count | 7.0 |
| Logd | 6.276 |
| Compound Name | Bispyrafoline D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.361 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 692.361 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 692.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.76148 |
| Inchi | InChI=1S/C46H48N2O4/c1-25(2)11-9-19-45(7)21-17-31-35(51-45)15-13-29-33-23-27(5)43(49)37(41(33)47-39(29)31)38-42-34(24-28(6)44(38)50)30-14-16-36-32(40(30)48-42)18-22-46(8,52-36)20-10-12-26(3)4/h11-18,21-24,47-50H,9-10,19-20H2,1-8H3 |
| Smiles | CC1=CC2=C(C(=C1O)C3=C(C(=CC4=C3NC5=C4C=CC6=C5C=CC(O6)(C)CCC=C(C)C)C)O)NC7=C2C=CC8=C7C=CC(O8)(C)CCC=C(C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycosmis Stenocarpa (Plant) Rel Props:Source_db:cmaup_ingredients