[(1S,8S,11R,12S,13R,18R,19S)-13-hydroxy-14,14,18-trimethyl-9,17-dioxo-4-oxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate
PubChem CID: 163023146
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| Topological Polar Surface Area | 93.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,8S,11R,12S,13R,18R,19S)-13-hydroxy-14,14,18-trimethyl-9,17-dioxo-4-oxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C23H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VNHUSIPNEGYFJQ-FPXAMBPJSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -5.54 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.225 |
| Compound Name | [(1S,8S,11R,12S,13R,18R,19S)-13-hydroxy-14,14,18-trimethyl-9,17-dioxo-4-oxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3328064068965535 |
| Inchi | InChI=1S/C23H28O6/c1-11(24)29-20-13-9-15(25)19-12-6-8-28-16(12)10-14(18(13)19)22(4)17(26)5-7-21(2,3)23(20,22)27/h6,8,13-14,18-20,27H,5,7,9-10H2,1-4H3/t13-,14+,18-,19+,20+,22+,23-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]2CC(=O)[C@H]3[C@H]2[C@H](CC4=C3C=CO4)[C@@]5([C@@]1(C(CCC5=O)(C)C)O)C |
| Nring | 5.0 |
| 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 Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients