[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-7,12-dibenzoyloxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-yl]methyl benzoate
PubChem CID: 44585542
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| Compound Synonyms | CHEMBL448758 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-7,12-dibenzoyloxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C40H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNPRYLRSUGGPNQ-BOFUGFRFSA-N |
| Fcsp3 | 0.425 |
| Logs | -4.297 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.582 |
| Compound Name | [(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-7,12-dibenzoyloxy-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-yl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 698.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 698.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.585619470588236 |
| Inchi | InChI=1S/C40H42O11/c1-24(41)47-31-21-29(23-46-35(43)26-15-9-6-10-16-26)40-33(50-37(45)28-19-13-8-14-20-28)30(38(3,4)51-40)22-32(39(40,5)34(31)48-25(2)42)49-36(44)27-17-11-7-12-18-27/h6-20,29-34H,21-23H2,1-5H3/t29-,30+,31-,32-,33+,34-,39+,40+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]([C@@]23[C@@H]([C@@H](C[C@@H]([C@@]2([C@H]1OC(=O)C)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microtropis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients