[3,4-diacetyloxy-6-(8-hydroxy-1,7,12-trioxo-3,4-dihydro-2H-benzo[j]phenanthridin-9-yl)oxan-2-yl]methyl acetate
PubChem CID: 51340760
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| Compound Synonyms | AKOS030213233 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4-diacetyloxy-6-(8-hydroxy-1,7,12-trioxo-3,4-dihydro-2H-benzo[j]phenanthridin-9-yl)oxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C29H27NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYYLQLAEQYHHLI-UHFFFAOYSA-N |
| Fcsp3 | 0.4137931034482758 |
| Logs | -5.109 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.915 |
| Compound Name | [3,4-diacetyloxy-6-(8-hydroxy-1,7,12-trioxo-3,4-dihydro-2H-benzo[j]phenanthridin-9-yl)oxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 565.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 565.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 565.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1751775658536605 |
| Inchi | InChI=1S/C29H27NO11/c1-12(31)38-11-22-29(40-14(3)33)21(39-13(2)32)9-20(41-22)15-7-8-16-24(26(15)35)28(37)17-10-30-18-5-4-6-19(34)25(18)23(17)27(16)36/h7-8,10,20-22,29,35H,4-6,9,11H2,1-3H3 |
| Smiles | CC(=O)OCC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C4=C5C(=NC=C4C3=O)CCCC5=O)O)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients