[(1S,4S,8R,12S,13S,14R,16S,18R)-14-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate
PubChem CID: 102117117
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| Topological Polar Surface Area | 91.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,8R,12S,13S,14R,16S,18R)-14-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C23H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JYVLLBLMIZLYAW-FUGZRBPISA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -2.299 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.142 |
| Compound Name | [(1S,4S,8R,12S,13S,14R,16S,18R)-14-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-2-oxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-18-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.250812400000001 |
| Inchi | InChI=1S/C23H32O7/c1-11-13-8-14(25)16-22(9-13,18(11)29-12(2)24)20(26)30-15-6-7-21(3,4)17-19(27-5)28-10-23(15,16)17/h13-19,25H,1,6-10H2,2-5H3/t13-,14-,15+,16-,17-,18-,19?,22+,23+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@@H]2C[C@H]([C@@H]3[C@]1(C2)C(=O)O[C@@H]4[C@@]35COC([C@@H]5C(CC4)(C)C)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients