Esulatin J, (rel)-
PubChem CID: 53344601
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| Compound Synonyms | Esulatin J, (rel)-, CHEBI:68179, Q27136672 |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,3aR,5R,6E,11R,13R,13aR)-1,3a,13-triacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-1,2,3,5,10,11,13,13a-octahydrocyclopenta[12]annulen-11-yl] 2-methylpropanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C30H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXZMURMNDWWXES-DVTNSPDTSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Esulatin J, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.278 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 562.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.996167200000001 |
| Inchi | InChI=1S/C30H42O10/c1-15(2)28(36)39-22-13-23(34)29(9,10)12-11-16(3)27(35)30(40-21(8)33)14-17(4)25(37-19(6)31)24(30)26(18(22)5)38-20(7)32/h11-12,15-17,22,24-26H,5,13-14H2,1-4,6-10H3/b12-11+/t16-,17+,22-,24-,25+,26+,30-/m1/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H](CC(=O)C(/C=C/[C@H](C2=O)C)(C)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients