Micromonal
PubChem CID: 16061301
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| Compound Synonyms | Micromonal, (2Z,4E,6E,8E,10E,12E,14E,16E)-17-((4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2-(2-((1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)ethyl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenal, (2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-[2-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenal, LMPR01070202 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2Z,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2-[2-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]ethyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenal |
| Prediction Hob | 0.0 |
| Xlogp | 9.8 |
| Molecular Formula | C40H56O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJWGLEVADWWUFR-NJTXIUSISA-N |
| Fcsp3 | 0.475 |
| Logs | -1.156 |
| Rotatable Bond Count | 12.0 |
| Logd | -1.029 |
| Compound Name | Micromonal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.423 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 584.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 8.0 |
| Esol | -8.867187000000001 |
| Inchi | InChI=1S/C40H56O3/c1-29(16-12-17-31(3)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-15-30(2)18-13-19-34(28-41)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-20,22,25,28,35-36,38,42-43H,21,23-24,26-27H2,1-9H3/b11-10+,16-12+,18-13+,22-20+,29-14+,30-15+,31-17+,34-19-/t35-,36+,38+/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(/CC[C@H]2C(=C[C@@H](CC2(C)C)O)C)\C=O)/C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 8.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients