[(E)-2-[(4S,6S,7S,8S,11R,15S)-4-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadec-1-en-7-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 12068760
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 54.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(E)-2-[(4S,6S,7S,8S,11R,15S)-4-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadec-1-en-7-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C26H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PBTSCDOXHCLFIL-FLKHUNEYSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.1 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.786 |
| Compound Name | [(E)-2-[(4S,6S,7S,8S,11R,15S)-4-methoxy-4,8,12,12-tetramethyl-3,13-dioxatetracyclo[6.6.2.02,6.011,15]hexadec-1-en-7-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 430.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.983127000000001 |
| Inchi | InChI=1S/C26H38O5/c1-16(2)12-22(27)29-11-9-21-18-14-26(6,28-7)31-23(18)19-15-30-24(3,4)20-8-10-25(21,5)13-17(19)20/h9,11-12,17-18,20-21H,8,10,13-15H2,1-7H3/b11-9+/t17-,18+,20-,21+,25+,26+/m1/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@H]1[C@@H]2C[C@@](OC2=C3COC([C@H]4[C@@H]3C[C@@]1(CC4)C)(C)C)(C)OC)C |
| Nring | 3.0 |
| 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