[(3S,3aR,4S,6Z,10Z,11aR)-4-acetyloxy-10-(hydroxymethyl)-3-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl acetate
PubChem CID: 163029605
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,3aR,4S,6Z,10Z,11aR)-4-acetyloxy-10-(hydroxymethyl)-3-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C19H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SBUVSHZAVGHTPT-QCIYYODMSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -1.914 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.101 |
| Compound Name | [(3S,3aR,4S,6Z,10Z,11aR)-4-acetyloxy-10-(hydroxymethyl)-3-methyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-6-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.1063420000000006 |
| Inchi | InChI=1S/C19H26O7/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/h6-7,11,16-18,20H,4-5,8-10H2,1-3H3/b14-7-,15-6-/t11-,16-,17+,18+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C/C(=C/CC/C(=C/[C@H]2OC1=O)/CO)/COC(=O)C)OC(=O)C |
| 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