[(1S,4S,5S,6R,9S,10R,12S,14R)-4-[(2R)-2,3-dimethylbutanoyl]oxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] octanoate
PubChem CID: 162843984
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4S,5S,6R,9S,10R,12S,14R)-4-[(2R)-2,3-dimethylbutanoyl]oxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] octanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C34H52O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPALJQSDBYRKNK-JVXCSCDWSA-N |
| Fcsp3 | 0.7941176470588235 |
| Logs | -4.602 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.97 |
| Compound Name | [(1S,4S,5S,6R,9S,10R,12S,14R)-4-[(2R)-2,3-dimethylbutanoyl]oxy-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-12-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] octanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 588.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7509484 |
| Inchi | InChI=1S/C34H52O8/c1-9-10-11-12-13-14-25(36)42-33-17-21(5)32-16-20(4)29(41-30(39)22(6)19(2)3)34(32,40)27(37)23(18-35)15-24(28(32)38)26(33)31(33,7)8/h15-16,19,21-22,24,26-27,29,35,37,40H,9-14,17-18H2,1-8H3/t21-,22-,24+,26-,27-,29+,32+,33+,34+/m1/s1 |
| Smiles | CCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)OC(=O)[C@H](C)C(C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients