[(4S,5S,6R,9S,10R,12S,14R)-4-(2,3-dimethylbutanoyloxy)-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] decanoate
PubChem CID: 101391461
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4S,5S,6R,9S,10R,12S,14R)-4-(2,3-dimethylbutanoyloxy)-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] decanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Is Pains | False |
| Molecular Formula | C36H56O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHVJBYQIZINFQS-UZJBEOALSA-N |
| Fcsp3 | 0.8055555555555556 |
| Rotatable Bond Count | 15.0 |
| Compound Name | [(4S,5S,6R,9S,10R,12S,14R)-4-(2,3-dimethylbutanoyloxy)-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] decanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.398 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 616.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 616.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.473283200000001 |
| Inchi | InChI=1S/C36H56O8/c1-9-10-11-12-13-14-15-16-27(38)44-35-19-23(5)34-18-22(4)31(43-32(41)24(6)21(2)3)36(34,42)29(39)25(20-37)17-26(30(34)40)28(35)33(35,7)8/h17-18,21,23-24,26,28-29,31,37,39,42H,9-16,19-20H2,1-8H3/t23-,24?,26+,28-,29-,31+,34?,35+,36+/m1/s1 |
| Smiles | CCCCCCCCCC(=O)O[C@@]12C[C@H](C34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)OC(=O)C(C)C(C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Kansui (Plant) Rel Props:Source_db:cmaup_ingredients