[(1S,4S,5S,6R,9S,10S,12S,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z,6Z,8E)-dodeca-2,4,6,8-tetraenoate
PubChem CID: 162868233
Connections displayed (default: 10).
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10S,12S,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z,6Z,8E)-dodeca-2,4,6,8-tetraenoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C32H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWRJVOMMSNVCOF-PIDKOXFASA-N |
| Fcsp3 | 0.5625 |
| Logs | -5.087 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.776 |
| Compound Name | [(1S,4S,5S,6R,9S,10S,12S,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] (2E,4Z,6Z,8E)-dodeca-2,4,6,8-tetraenoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 522.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -5.3279284 |
| Inchi | InChI=1S/C32H42O6/c1-6-7-8-9-10-11-12-13-14-15-25(34)38-29-20(2)18-31-21(3)16-24-26(30(24,4)5)23(28(31)36)17-22(19-33)27(35)32(29,31)37/h8-15,17-18,21,23-24,26-27,29,33,35,37H,6-7,16,19H2,1-5H3/b9-8+,11-10-,13-12-,15-14+/t21-,23+,24+,26-,27-,29+,31+,32+/m1/s1 |
| Smiles | CCC/C=C/C=C\C=C/C=C/C(=O)O[C@H]1C(=C[C@@]23[C@@]1([C@@H](C(=C[C@H](C2=O)[C@@H]4[C@@H](C4(C)C)C[C@H]3C)CO)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients