[(8S,9S,10S,11R)-11-hexanoyloxy-9,14-dihydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate
PubChem CID: 13844276
Connections displayed (default: 10).
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| Topological Polar Surface Area | 139.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8S,9S,10S,11R)-11-hexanoyloxy-9,14-dihydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C36H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZTYYGDEAJYRCR-AXCPMRAESA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.393 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.544 |
| Compound Name | [(8S,9S,10S,11R)-11-hexanoyloxy-9,14-dihydroxy-3,4,5,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 652.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.152373655319151 |
| Inchi | InChI=1S/C36H44O11/c1-9-10-12-17-26(38)46-29-20(2)36(3,40)34(47-35(39)21-15-13-11-14-16-21)23-19-25(41-4)31(43-6)33(45-8)28(23)27-22(29)18-24(37)30(42-5)32(27)44-7/h11,13-16,18-20,29,34,37,40H,9-10,12,17H2,1-8H3/t20-,29+,34-,36-/m0/s1 |
| Smiles | CCCCCC(=O)O[C@@H]1[C@@H]([C@]([C@H](C2=CC(=C(C(=C2C3=C(C(=C(C=C13)O)OC)OC)OC)OC)OC)OC(=O)C4=CC=CC=C4)(C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients