[(1S,4S,5R,6R,9S,10R,12R,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] (Z)-hexadec-9-enoate
PubChem CID: 155567659
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| Compound Synonyms | CHEMBL4589185 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4S,5R,6R,9S,10R,12R,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] (Z)-hexadec-9-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C36H56O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLHSPTFKUVDKNH-DGXQGDNZSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.095 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.793 |
| Compound Name | [(1S,4S,5R,6R,9S,10R,12R,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] (Z)-hexadec-9-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 584.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.9333956 |
| Inchi | InChI=1S/C36H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(38)42-33-24(2)22-35-25(3)20-28-30(34(28,4)5)27(32(35)40)21-26(23-37)31(39)36(33,35)41/h11-12,21-22,25,27-28,30-31,33,37,39,41H,6-10,13-20,23H2,1-5H3/b12-11-/t25-,27+,28-,30+,31-,33+,35+,36-/m1/s1 |
| Smiles | CCCCCC/C=C\CCCCCCCC(=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 | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients