[(1R,3R,5S,6S,10R,11S,14R)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate
PubChem CID: 162901783
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3R,5S,6S,10R,11S,14R)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C21H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ISTMZKUQIYPSSB-TZBRBGMUSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.851 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.261 |
| Compound Name | [(1R,3R,5S,6S,10R,11S,14R)-14-ethoxy-3-methyl-9-methylidene-8-oxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.352778400000001 |
| Inchi | InChI=1S/C21H26O7/c1-6-24-20-12-7-13(25-20)9-21(5)17(28-21)16-15(11(4)19(23)27-16)14(8-12)26-18(22)10(2)3/h7,13-17,20H,2,4,6,8-9H2,1,3,5H3/t13-,14-,15+,16-,17-,20+,21+/m0/s1 |
| Smiles | CCO[C@H]1C2=C[C@H](O1)C[C@@]3([C@@H](O3)[C@@H]4[C@@H]([C@H](C2)OC(=O)C(=C)C)C(=C)C(=O)O4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients