[(1R,2S,4R,6R,9Z,11R)-2-acetyloxy-9-(hydroxymethyl)-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate
PubChem CID: 162870893
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2S,4R,6R,9Z,11R)-2-acetyloxy-9-(hydroxymethyl)-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C19H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AMOCTMOKYBTADW-KBNDMIQYSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.283 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.718 |
| Compound Name | [(1R,2S,4R,6R,9Z,11R)-2-acetyloxy-9-(hydroxymethyl)-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-4-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8465366000000012 |
| Inchi | InChI=1S/C19H24O8/c1-10-17-14(26-18(10)23)6-13(8-20)4-5-16-19(27-16,9-24-11(2)21)7-15(17)25-12(3)22/h6,14-17,20H,1,4-5,7-9H2,2-3H3/b13-6-/t14-,15+,16-,17+,19-/m1/s1 |
| Smiles | CC(=O)OC[C@]12C[C@@H]([C@@H]3[C@@H](/C=C(/CC[C@H]1O2)\CO)OC(=O)C3=C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients