[(8S,9S,10S,11R)-8-benzoyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-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: 44179343
Connections displayed (default: 10).
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| Topological Polar Surface Area | 128.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8S,9S,10S,11R)-8-benzoyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-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 | 6.1 |
| Molecular Formula | C37H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJQXRCCEESJRPM-ZJIMTGPPSA-N |
| Fcsp3 | 0.2972972972972973 |
| Logs | -4.581 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.371 |
| Compound Name | [(8S,9S,10S,11R)-8-benzoyloxy-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-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 | 656.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 656.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.489640800000001 |
| Inchi | InChI=1S/C37H36O11/c1-20-29(47-35(38)21-13-9-7-10-14-21)23-17-26-31(46-19-45-26)33(44-6)27(23)28-24(18-25(41-3)30(42-4)32(28)43-5)34(37(20,2)40)48-36(39)22-15-11-8-12-16-22/h7-18,20,29,34,40H,19H2,1-6H3/t20-,29+,34-,37-/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)C5=CC=CC=C5)OC)OC)OC)OC)OCO3)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients