[(9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-3-phenylprop-2-enoate
PubChem CID: 163187006
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 795.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C32H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LANOKSKFZKCCQJ-ICSRWYNCSA-N |
| Fcsp3 | 0.34375 |
| Logs | -6.99 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.322 |
| Compound Name | [(9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.375463061538461 |
| Inchi | InChI=1S/C32H36O7/c1-19-15-22-17-24(34-3)29(36-5)31(38-7)27(22)28-23(16-20(19)2)18-25(35-4)30(37-6)32(28)39-26(33)14-13-21-11-9-8-10-12-21/h8-14,17-20H,15-16H2,1-7H3/b14-13+/t19-,20+/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)OC)OC)OC(=O)/C=C/C4=CC=CC=C4)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients