[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-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: 24769833
Connections displayed (default: 10).
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| Topological Polar Surface Area | 131.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-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 | C36H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUUVSGHNZUYEEL-WVRSFDRASA-N |
| Fcsp3 | 0.5 |
| Logs | -4.324 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.185 |
| Compound Name | [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-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 | 632.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 632.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.133633721739131 |
| Inchi | InChI=1S/C36H40O10/c1-20-29(34(5)15-13-27(38)46-33(3,4)25(34)18-28(39)41-7)30(43-21(2)37)31(44-32(40)22-11-9-8-10-12-22)35(6)24(23-14-16-42-19-23)17-26-36(20,35)45-26/h8-16,19,24-26,29-31H,1,17-18H2,2-7H3/t24-,25-,26+,29+,30+,31-,34-,35+,36+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H](C(=C)[C@]23[C@H](O2)C[C@H]([C@@]3([C@H]1OC(=O)C4=CC=CC=C4)C)C5=COC=C5)[C@]6(C=CC(=O)OC([C@@H]6CC(=O)OC)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Cernua (Plant) Rel Props:Source_db:cmaup_ingredients