Esulatin H, (rel)-
PubChem CID: 53359711
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| Compound Synonyms | Esulatin H, (rel)-, CHEBI:68177, Q27136670 |
|---|---|
| Topological Polar Surface Area | 240.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,4R,5R,6S,7R,9S,10S,11S,13S,14S,15R)-2,4,5,7,10,11,14-heptaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-16-oxatricyclo[11.2.1.02,6]hexadecan-9-yl] 2-methylpropanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C38H54O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJVKGUBLNAFZOG-DMNSQRRYSA-N |
| Fcsp3 | 0.7368421052631579 |
| Rotatable Bond Count | 17.0 |
| Compound Name | Esulatin H, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 798.331 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 798.331 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 798.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.968558400000002 |
| Inchi | InChI=1S/C38H54O18/c1-16(2)34(46)53-28-17(3)27(48-19(5)39)26-31(51-22(8)42)36(14,54-24(10)44)15-37(26,55-25(11)45)38(47)18(4)29(49-20(6)40)33(56-38)35(12,13)32(52-23(9)43)30(28)50-21(7)41/h16,18,26-33,47H,3,15H2,1-2,4-14H3/t18-,26+,27+,28+,29+,30-,31-,32-,33-,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)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients