[(8S,9S,10R,11S)-8-acetyloxy-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] (Z)-2-methylbut-2-enoate
PubChem CID: 16745515
Connections displayed (default: 10).
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| Compound Synonyms | MLS000728491, CHEMBL1564371, HMS2227I11, SMR000445698 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8S,9S,10R,11S)-8-acetyloxy-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] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Target Id | NPT1197, NPT59 |
| Xlogp | 5.3 |
| Molecular Formula | C30H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBOYAYYCPCFQMW-MWVKEAAGSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.911 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.596 |
| Compound Name | [(8S,9S,10R,11S)-8-acetyloxy-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] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.2264696000000015 |
| Inchi | InChI=1S/C30H36O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)18-11-20(33-6)26(34-7)28(35-8)22(18)23-19(25)12-21-27(29(23)36-9)38-13-37-21/h10-12,15-16,24-25H,13H2,1-9H3/b14-10-/t15-,16+,24-,25-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@H]([C@@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Interior (Plant) Rel Props:Source_db:cmaup_ingredients