[(8S,9S,10S,11R)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-11-propanoyloxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 163195352
Connections displayed (default: 10).
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| Topological Polar Surface Area | 139.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8S,9S,10S,11R)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-11-propanoyloxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C30H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZUOREBOSWXUHX-KBWWJCPCSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.319 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.814 |
| Compound Name | [(8S,9S,10S,11R)-9,19-dihydroxy-3,4,5-trimethoxy-9,10-dimethyl-11-propanoyloxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 572.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.63984876585366 |
| Inchi | InChI=1S/C30H36O11/c1-9-14(3)29(33)41-28-17-12-18(35-6)26(36-7)27(37-8)22(17)21-16(11-19-25(23(21)32)39-13-38-19)24(40-20(31)10-2)15(4)30(28,5)34/h9,11-12,15,24,28,32,34H,10,13H2,1-8H3/b14-9-/t15-,24+,28-,30-/m0/s1 |
| Smiles | CCC(=O)O[C@@H]1[C@@H]([C@]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)O)OC)OC)OC)OC(=O)/C(=C\C)/C)(C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients