[(8R,9R,10R,11R)-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)-2-methylbut-2-enoate
PubChem CID: 45273541
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| Compound Synonyms | CHEMBL563105 |
|---|---|
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8R,9R,10R,11R)-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)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.4 |
| Molecular Formula | C33H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PIWCWLIBLLJFHX-TZUXVCTPSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -6.028 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.519 |
| Compound Name | [(8R,9R,10R,11R)-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)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 580.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.077007371428573 |
| Inchi | InChI=1S/C33H40O9/c1-11-16(3)27(34)24-18(5)19(6)28(42-33(35)17(4)12-2)21-14-23-30(41-15-40-23)32(39-10)26(21)25-20(24)13-22(36-7)29(37-8)31(25)38-9/h11-14,18-19,24,28H,15H2,1-10H3/b16-11+,17-12+/t18-,19-,24-,28-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)[C@@H]1[C@@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)/C(=C/C)/C)C)C |
| Nring | 4.0 |
| 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