[(8S,9S,10S,11R)-11-hexanoyloxy-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-8-yl] benzoate
PubChem CID: 44179344
Connections displayed (default: 10).
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| Topological Polar Surface Area | 128.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8S,9S,10S,11R)-11-hexanoyloxy-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-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C36H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQEHPZKNOFATMB-AXCPMRAESA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.978 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.755 |
| Compound Name | [(8S,9S,10S,11R)-11-hexanoyloxy-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-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 650.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.331874455319151 |
| Inchi | InChI=1S/C36H42O11/c1-8-9-11-16-26(37)46-29-20(2)36(3,39)34(47-35(38)21-14-12-10-13-15-21)23-18-24(40-4)30(41-5)32(42-6)28(23)27-22(29)17-25-31(33(27)43-7)45-19-44-25/h10,12-15,17-18,20,29,34,39H,8-9,11,16,19H2,1-7H3/t20-,29+,34-,36-/m0/s1 |
| Smiles | CCCCCC(=O)O[C@@H]1[C@@H]([C@]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)C5=CC=CC=C5)(C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients