[(1S,5R,6S,8R,12R,14S)-8,12-dimethyl-2-methylidene-3,11-dioxo-4,7,15-trioxatetracyclo[10.2.1.01,5.06,8]pentadecan-14-yl] 2-methylprop-2-enoate
PubChem CID: 162969496
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,5R,6S,8R,12R,14S)-8,12-dimethyl-2-methylidene-3,11-dioxo-4,7,15-trioxatetracyclo[10.2.1.01,5.06,8]pentadecan-14-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C19H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PZUBISRIRJAKON-YTBANELTSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -4.336 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.808 |
| Compound Name | [(1S,5R,6S,8R,12R,14S)-8,12-dimethyl-2-methylidene-3,11-dioxo-4,7,15-trioxatetracyclo[10.2.1.01,5.06,8]pentadecan-14-yl] 2-methylprop-2-enoate |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.638443600000001 |
| Inchi | InChI=1S/C19H22O7/c1-9(2)15(21)23-12-8-18(5)11(20)6-7-17(4)13(25-17)14-19(12,26-18)10(3)16(22)24-14/h12-14H,1,3,6-8H2,2,4-5H3/t12-,13-,14+,17+,18+,19-/m0/s1 |
| Smiles | CC(=C)C(=O)O[C@H]1C[C@@]2(C(=O)CC[C@@]3([C@@H](O3)[C@@H]4[C@]1(O2)C(=C)C(=O)O4)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Lateriflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vouacapoua Macropetala (Plant) Rel Props:Source_db:cmaup_ingredients