[(3aR,4S,6Z,10Z,11aR)-4-acetyloxy-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
PubChem CID: 14466106
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 761.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aR,4S,6Z,10Z,11aR)-4-acetyloxy-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C21H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NRJLISOUBCLESH-MPRWROEXSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -2.338 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.317 |
| Compound Name | [(3aR,4S,6Z,10Z,11aR)-4-acetyloxy-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.5122722000000017 |
| Inchi | InChI=1S/C21H26O8/c1-12-20-18(28-15(4)24)8-16(10-26-13(2)22)6-5-7-17(11-27-14(3)23)9-19(20)29-21(12)25/h6,9,18-20H,1,5,7-8,10-11H2,2-4H3/b16-6-,17-9-/t18-,19+,20+/m0/s1 |
| Smiles | CC(=O)OC/C/1=C\[C@@H]2[C@@H]([C@H](C/C(=C/CC1)/COC(=O)C)OC(=O)C)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients