[(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate
PubChem CID: 163187500
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C29H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CGOUETXUJGEGNX-SQTZSBTDSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -4.192 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.083 |
| Compound Name | [(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-11,13-dihydroxy-3-(hydroxymethyl)-6,6,10,14-tetramethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.073583342857144 |
| Inchi | InChI=1S/C29H36O6/c1-17-10-12-21-22(28(21,3)4)14-20(16-30)27(34)29(15-18(2)26(33)24(29)25(17)32)35-23(31)13-11-19-8-6-5-7-9-19/h5-11,13-14,18,21-22,24-26,30,32-33H,12,15-16H2,1-4H3/b13-11+,17-10-,20-14+/t18-,21-,22+,24-,25-,26-,29+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](/C(=C\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\CO)/C)O)OC(=O)/C=C/C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrocotyle Ranunculoides (Plant) Rel Props:Source_db:cmaup_ingredients