[(E)-2-[(1S,3S,7E,10S,16R,17R)-3,6,6,10-tetramethyl-2,4,5,15-tetraoxatetracyclo[8.6.1.13,16.01,13]octadeca-7,12-dien-17-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 162984846
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(E)-2-[(1S,3S,7E,10S,16R,17R)-3,6,6,10-tetramethyl-2,4,5,15-tetraoxatetracyclo[8.6.1.13,16.01,13]octadeca-7,12-dien-17-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C25H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GBXVARXVYDSBKY-HCCKSMDYSA-N |
| Fcsp3 | 0.64 |
| Logs | -4.931 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.837 |
| Compound Name | [(E)-2-[(1S,3S,7E,10S,16R,17R)-3,6,6,10-tetramethyl-2,4,5,15-tetraoxatetracyclo[8.6.1.13,16.01,13]octadeca-7,12-dien-17-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.595254200000001 |
| Inchi | InChI=1S/C25H34O6/c1-17(2)14-21(26)27-13-9-19-23(5)11-7-10-22(3,4)30-31-24(6)15-20-25(19,29-24)18(8-12-23)16-28-20/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/b10-7+,13-9+/t19-,20-,23+,24+,25-/m1/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@@H]1[C@]2(C/C=C/C(OO[C@]3(C[C@@H]4[C@@]1(O3)C(=CC2)CO4)C)(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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