[(1S,2S,6S,7S,9R,13S,14R,15S,16S,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate
PubChem CID: 155568838
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4592469 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,6S,7S,9R,13S,14R,15S,16S,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C31H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNXLSRJAZPXDEW-AUMDUIGHSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -5.209 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.929 |
| Compound Name | [(1S,2S,6S,7S,9R,13S,14R,15S,16S,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 570.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.956729682926831 |
| Inchi | InChI=1S/C31H38O10/c1-14-8-21(36-6)28(33)31(4)17(14)11-22-30(3)18(12-23(32)40-22)15(2)24(37-7)26(27(30)31)41-29(34)16-9-19(35-5)25-20(10-16)38-13-39-25/h8-10,14-15,17-18,22,24,26-27H,11-13H2,1-7H3/t14-,15-,17+,18+,22-,24+,26-,27+,30-,31+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@H]([C@@H]4CC(=O)O3)C)OC)OC(=O)C5=CC6=C(C(=C5)OC)OCO6)C)C)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients