[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
PubChem CID: 44179264
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| Topological Polar Surface Area | 128.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C39H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USCJUCNOMSERNX-HCFZQKDASA-N |
| Fcsp3 | 0.282051282051282 |
| Logs | -4.946 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.366 |
| Compound Name | [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]oxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 682.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.841176400000001 |
| Inchi | InChI=1S/C39H38O11/c1-22-32(50-38(41)24-15-11-8-12-16-24)25-19-28-34(48-21-47-28)36(46-6)30(25)31-26(20-27(43-3)33(44-4)35(31)45-5)37(39(22,2)42)49-29(40)18-17-23-13-9-7-10-14-23/h7-20,22,32,37,42H,21H2,1-6H3/b18-17+/t22-,32+,37-,39-/m0/s1 |
| Smiles | C[C@H]1[C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)/C=C/C5=CC=CC=C5)OC)OC)OC)OC)OCO3)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients