[(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
PubChem CID: 162974086
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.5 |
| Molecular Formula | C38H56O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMJWJHZNJFHEKP-AEJXIBOVSA-N |
| Fcsp3 | 0.7631578947368421 |
| Logs | -1.688 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.695 |
| Compound Name | [(1S,3R,6S,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 544.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.701356800000003 |
| Inchi | InChI=1S/C38H56O2/c1-25(2)26(3)14-15-27(4)29-18-20-36(8)31-17-16-30-34(5,6)32(40-33(39)28-12-10-9-11-13-28)19-21-37(30)24-38(31,37)23-22-35(29,36)7/h9-13,25,27,29-32H,3,14-24H2,1-2,4-8H3/t27-,29-,30-,31-,32+,35-,36+,37-,38+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)C6=CC=CC=C6)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients