[(E)-2-[(4R,5S,7S,8S)-8-(hydroxymethyl)-7,8-dimethoxy-2,5-dimethyl-5-(4-methylpent-3-enyl)-6,7-dihydro-4H-cyclohepta[b]furan-4-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 11102578
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 78.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(E)-2-[(4R,5S,7S,8S)-8-(hydroxymethyl)-7,8-dimethoxy-2,5-dimethyl-5-(4-methylpent-3-enyl)-6,7-dihydro-4H-cyclohepta[b]furan-4-yl]ethenyl] 3-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C27H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCEAWAJJMTWPSQ-XRQKBPBSSA-N |
| Fcsp3 | 0.5925925925925926 |
| Rotatable Bond Count | 10.0 |
| Compound Name | [(E)-2-[(4R,5S,7S,8S)-8-(hydroxymethyl)-7,8-dimethoxy-2,5-dimethyl-5-(4-methylpent-3-enyl)-6,7-dihydro-4H-cyclohepta[b]furan-4-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.282 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 460.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 460.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.398709412121213 |
| Inchi | InChI=1S/C27H40O6/c1-18(2)10-9-12-26(6)16-23(30-7)27(17-28,31-8)25-21(15-20(5)33-25)22(26)11-13-32-24(29)14-19(3)4/h10-11,13-15,22-23,28H,9,12,16-17H2,1-8H3/b13-11+/t22-,23-,26-,27-/m0/s1 |
| Smiles | CC1=CC2=C(O1)[C@@]([C@H](C[C@]([C@H]2/C=C/OC(=O)C=C(C)C)(C)CCC=C(C)C)OC)(CO)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients