2,2,6-trimethyl-1-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID: 5315711
Connections displayed (default: 10).
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| Topological Polar Surface Area | 12.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,6-trimethyl-1-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptane |
| Prediction Hob | 0.0 |
| Xlogp | 12.7 |
| Molecular Formula | C40H56O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZKNIMMWWQHMCG-RATPVMGUSA-N |
| Fcsp3 | 0.5 |
| Logs | -6.548 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.853 |
| Compound Name | 2,2,6-trimethyl-1-[(1E,3Z,5Z,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.433 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.433 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 552.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -10.6088994 |
| Inchi | InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-26,30,36H,15-16,27-29H2,1-10H3/b12-11+,19-13-,20-14-,25-24+,30-26+,31-17+,32-18+,33-21-,34-22- |
| Smiles | CC1=CCCC(C1/C=C/C(=C\C=C/C(=C/C=C/C=C(\C)/C=C\C=C(\C)/C=C/C23C(CCCC2(O3)C)(C)C)/C)/C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients