methyl (1R,2S,9S,10R,11R,12R,15R,19R)-11-acetyloxy-1,15-dimethyl-14-oxo-5,13-dioxapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-4(8),6-diene-9-carboxylate
PubChem CID: 102502315
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| Compound Synonyms | CHEMBL4167507 |
|---|---|
| Topological Polar Surface Area | 92.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,2S,9S,10R,11R,12R,15R,19R)-11-acetyloxy-1,15-dimethyl-14-oxo-5,13-dioxapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-4(8),6-diene-9-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MIZBGFRYSBYELT-GCOIYXBFSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -4.06 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.751 |
| Compound Name | methyl (1R,2S,9S,10R,11R,12R,15R,19R)-11-acetyloxy-1,15-dimethyl-14-oxo-5,13-dioxapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-4(8),6-diene-9-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.366747333333334 |
| Inchi | InChI=1S/C23H28O7/c1-11(24)29-17-16-13(10-14-12(6-9-28-14)15(16)20(25)27-4)22(2)7-5-8-23(3)19(22)18(17)30-21(23)26/h6,9,13,15-19H,5,7-8,10H2,1-4H3/t13-,15+,16+,17+,18-,19+,22+,23+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@]4(CCC[C@@]5([C@@H]4[C@H]1OC5=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bowdichia Virgilioides (Plant) Rel Props:Source_db:cmaup_ingredients