[(1S,8S,11R,12S,13R,17S,18S,19S)-12-acetyloxy-13-hydroxy-14,14,18-trimethyl-9-oxo-4-oxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate
PubChem CID: 162870624
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| Topological Polar Surface Area | 103.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,8S,11R,12S,13R,17S,18S,19S)-12-acetyloxy-13-hydroxy-14,14,18-trimethyl-9-oxo-4-oxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C25H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SIIXQBYEKXJFAK-BRFJAMOZSA-N |
| Fcsp3 | 0.72 |
| Logs | -5.696 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.23 |
| Compound Name | [(1S,8S,11R,12S,13R,17S,18S,19S)-12-acetyloxy-13-hydroxy-14,14,18-trimethyl-9-oxo-4-oxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 444.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.022673800000001 |
| Inchi | InChI=1S/C25H32O7/c1-12(26)31-19-6-8-23(3,4)25(29)22(32-13(2)27)15-10-17(28)21-14-7-9-30-18(14)11-16(20(15)21)24(19,25)5/h7,9,15-16,19-22,29H,6,8,10-11H2,1-5H3/t15-,16+,19+,20-,21+,22+,24+,25-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@H]5[C@@H]3[C@H]([C@@H]2OC(=O)C)CC5=O)C)O)(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients