[(1S,3R,6S,8R,11S,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] (E)-3-phenylprop-2-enoate
PubChem CID: 102216743
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,6S,8R,11S,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] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 13.0 |
| Molecular Formula | C40H58O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFXJONXXPRSBIC-DQJRSBEGSA-N |
| Fcsp3 | 0.725 |
| Logs | -7.698 |
| Rotatable Bond Count | 9.0 |
| Logd | 6.628 |
| Compound Name | [(1S,3R,6S,8R,11S,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] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.444 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 570.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -11.056106685714289 |
| Inchi | InChI=1S/C40H58O2/c1-27(2)28(3)14-15-29(4)31-20-22-38(8)33-18-17-32-36(5,6)34(42-35(41)19-16-30-12-10-9-11-13-30)21-23-39(32)26-40(33,39)25-24-37(31,38)7/h9-13,16,19,27,29,31-34H,3,14-15,17-18,20-26H2,1-2,4-8H3/b19-16+/t29-,31-,32+,33+,34+,37-,38+,39-,40+/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)/C=C/C6=CC=CC=C6)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Justicia Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Niphogeton Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients