[(3aR,4S,6Z,10E,11aR)-4-acetyloxy-10-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate
PubChem CID: 162994999
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| Topological Polar Surface Area | 96.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aR,4S,6Z,10E,11aR)-4-acetyloxy-10-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C19H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GMSMVOUFZZKNQQ-FPIBAHAOSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -2.741 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.219 |
| Compound Name | [(3aR,4S,6Z,10E,11aR)-4-acetyloxy-10-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.333343600000001 |
| Inchi | InChI=1S/C19H22O7/c1-11-18-16(25-13(3)22)8-15(10-24-12(2)21)6-4-5-14(9-20)7-17(18)26-19(11)23/h6-7,9,16-18H,1,4-5,8,10H2,2-3H3/b14-7+,15-6-/t16-,17+,18+/m0/s1 |
| Smiles | CC(=O)OC/C/1=C\CC/C(=C\[C@@H]2[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O2)/C=O |
| 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