9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one
PubChem CID: 60200398
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| Compound Synonyms | CHEMBL4225504 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C29H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZXXMGFJLMMPML-YXPSQANSSA-N |
| Fcsp3 | 0.4137931034482758 |
| Logs | -5.717 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.997 |
| Compound Name | 9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 554.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.251197600000002 |
| Inchi | InChI=1S/C29H30O11/c1-31-19-9-15-16(10-20(19)32-2)25(40-29-27(35-5)26(34-4)22(33-3)12-37-29)17-11-36-28(30)24(17)23(15)14-6-7-18-21(8-14)39-13-38-18/h6-10,22,26-27,29H,11-13H2,1-5H3/t22-,26+,27-,29+/m1/s1 |
| Smiles | CO[C@@H]1CO[C@H]([C@@H]([C@H]1OC)OC)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemsleya Macrosperma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melodinus Balansae (Plant) Rel Props:Source_db:cmaup_ingredients