[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 45268361
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL557750 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;npass_chem_all;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)-2-methylbut-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C37H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXPBCKBCCYODQS-ZIRAGJQESA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -5.546 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.607 |
| Compound Name | [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-2-methylbut-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 644.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 644.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.612349655319149 |
| Inchi | InChI=1S/C37H40O10/c1-9-20(2)31(39)30-23-17-25(41-5)33(42-6)35(43-7)28(23)29-24(18-26-34(36(29)44-8)46-19-45-26)32(21(3)37(30,4)40)47-27(38)16-15-22-13-11-10-12-14-22/h9-18,21,30,32,40H,19H2,1-8H3/b16-15+,20-9+/t21-,30+,32+,37-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)[C@H]1C2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]([C@]1(C)O)C)OC(=O)/C=C/C5=CC=CC=C5)OCO4)OC)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all