Esulatin H
PubChem CID: 56669601
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| Compound Synonyms | Esulatin H, CHEMBL1812474 |
|---|---|
| Topological Polar Surface Area | 223.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,4R,5R,6S,7R,9S,10R,11S,13S,14S,15R)-2,4,5,7,10,11-hexaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-9-(2-methylpropoxy)-16-oxatricyclo[11.2.1.02,6]hexadecan-14-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C38H56O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCZNSDJWUTUCQD-HJNCEQRSSA-N |
| Fcsp3 | 0.7631578947368421 |
| Logs | -4.105 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.538 |
| Compound Name | Esulatin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.352 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 784.352 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 784.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.039363800000001 |
| Inchi | InChI=1S/C38H56O17/c1-17(2)15-47-29-18(3)28(48-20(5)39)27-32(51-23(8)42)36(14,53-25(10)44)16-37(27,54-26(11)45)38(46)19(4)30(49-21(6)40)34(55-38)35(12,13)33(52-24(9)43)31(29)50-22(7)41/h17,19,27-34,46H,3,15-16H2,1-2,4-14H3/t19-,27+,28+,29+,30+,31-,32-,33-,34-,36-,37-,38-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]2C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@](C[C@@]3([C@@]1(O2)O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OCC(C)C)OC(=O)C)OC(=O)C)(C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients