[(9R,10S)-10-hydroxy-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: 162935771
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| Topological Polar Surface Area | 92.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9R,10S)-10-hydroxy-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 | 5.9 |
| Molecular Formula | C32H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBQORGWIQRXQDM-XGYNVCIRSA-N |
| Fcsp3 | 0.34375 |
| Logs | -6.112 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.634 |
| Compound Name | [(9R,10S)-10-hydroxy-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 | 548.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 548.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.697518400000001 |
| Inchi | InChI=1S/C32H36O8/c1-19-15-21-16-23(35-3)29(38-6)31(40-25(33)14-13-20-11-9-8-10-12-20)26(21)27-22(18-32(19,2)34)17-24(36-4)28(37-5)30(27)39-7/h8-14,16-17,19,34H,15,18H2,1-7H3/b14-13+/t19-,32+/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC(=O)/C=C/C4=CC=CC=C4)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