[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-[(2R)-2-methylbutanoyl]oxy-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: 162904532
Connections displayed (default: 10).
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| Topological Polar Surface Area | 128.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-[(2R)-2-methylbutanoyl]oxy-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 | 5.9 |
| Molecular Formula | C35H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTUVGZBQBZIMBV-XRJJGZOESA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.708 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.62 |
| Compound Name | [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-11-[(2R)-2-methylbutanoyl]oxy-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 | 636.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 636.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.0554680173913065 |
| Inchi | InChI=1S/C35H40O11/c1-9-18(2)33(36)45-27-19(3)35(4,38)32(46-34(37)20-13-11-10-12-14-20)22-16-23(39-5)28(40-6)30(41-7)26(22)25-21(27)15-24-29(31(25)42-8)44-17-43-24/h10-16,18-19,27,32,38H,9,17H2,1-8H3/t18-,19+,27-,32+,35+/m1/s1 |
| Smiles | CC[C@@H](C)C(=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 | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients