[(9S)-4,5,14,15,16-pentamethoxy-9-methyl-10-methylidene-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate
PubChem CID: 163191058
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| Topological Polar Surface Area | 72.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(9S)-4,5,14,15,16-pentamethoxy-9-methyl-10-methylidene-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C28H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JQPNGBSDBCXUDB-MJSCBBHESA-N |
| Fcsp3 | 0.3928571428571428 |
| Logs | -5.934 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.783 |
| Compound Name | [(9S)-4,5,14,15,16-pentamethoxy-9-methyl-10-methylidene-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.129766885714287 |
| Inchi | InChI=1S/C28H34O7/c1-10-15(2)28(29)35-27-23-19(14-21(31-6)25(27)33-8)12-17(4)16(3)11-18-13-20(30-5)24(32-7)26(34-9)22(18)23/h10,13-14,17H,3,11-12H2,1-2,4-9H3/b15-10-/t17-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@@H](C(=C)CC3=CC(=C(C(=C32)OC)OC)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients