[(1aR,3S,3aR,4R,5R,6R,7aS)-5-formyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] benzoate
PubChem CID: 24770857
Connections displayed (default: 10).
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| Topological Polar Surface Area | 131.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1aR,3S,3aR,4R,5R,6R,7aS)-5-formyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C35H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBJRGZBGRXEENH-XHJYCJBQSA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -2.807 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.12 |
| Compound Name | [(1aR,3S,3aR,4R,5R,6R,7aS)-5-formyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 618.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.056898688888889 |
| Inchi | InChI=1S/C35H38O10/c1-20-28(33(4)14-12-26(37)45-32(2,3)24(33)17-27(38)40-6)29(42-19-36)30(43-31(39)21-10-8-7-9-11-21)34(5)23(22-13-15-41-18-22)16-25-35(20,34)44-25/h7-15,18-19,23-25,28-30H,1,16-17H2,2-6H3/t23-,24-,25+,28+,29+,30-,33-,34+,35+/m0/s1 |
| Smiles | C[C@@]1(C=CC(=O)OC([C@@H]1CC(=O)OC)(C)C)[C@H]2[C@H]([C@@H]([C@]3([C@@H](C[C@@H]4[C@@]3(C2=C)O4)C5=COC=C5)C)OC(=O)C6=CC=CC=C6)OC=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Cernua (Plant) Rel Props:Source_db:cmaup_ingredients