[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-16-oxo-4-tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dienyl] pentadeca-2,4,6,8,10,12,14-heptaynoate
PubChem CID: 163072367
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-16-oxo-4-tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dienyl] pentadeca-2,4,6,8,10,12,14-heptaynoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C36H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHXJZANUHWRGGV-CBLOKHIDSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -5.793 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.025 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-16-oxo-4-tetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dienyl] pentadeca-2,4,6,8,10,12,14-heptaynoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.619206 |
| Inchi | InChI=1S/C36H30O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-29(38)42-33-25(3)22-35-21-24(2)19-28-30(34(28,4)5)27(32(35)40)20-26(23-37)31(39)36(33,35)41/h1,20,22,24,27-28,30-31,33,37,39,41H,19,21,23H2,2-5H3/t24-,27+,28-,30+,31-,33+,35-,36+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@@]4([C@H](C(=C[C@]4(C1)C3=O)C)OC(=O)C#CC#CC#CC#CC#CC#CC#C)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients