Euphorbiaproliferin A, (rel)-
PubChem CID: 56601083
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| Compound Synonyms | Euphorbiaproliferin A, (rel)-, CHEBI:69712, Euphorbiaproliferin A, CHEMBL1927830, Q27138055 |
|---|---|
| Topological Polar Surface Area | 193.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3S,4R,5R,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-5-(2-methylpropanoyloxy)-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C39H56O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKVOKCRGVKYGQI-RHCYJGMYSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -4.481 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.417 |
| Compound Name | Euphorbiaproliferin A, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 764.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.362 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 764.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8448443999999995 |
| Inchi | InChI=1S/C39H56O15/c1-14-27(44)50-30-28-31(49-22(7)41)38-18-47-37(13,29(38)25(35(10,11)52-23(8)42)15-16-26(38)48-21(6)40)34(51-32(45)19(2)3)39(28,53-24(9)43)17-36(30,12)54-33(46)20(4)5/h15-16,19-20,25-26,28-31,34H,14,17-18H2,1-13H3/t25-,26+,28+,29-,30+,31+,34+,36+,37+,38+,39+/m0/s1 |
| Smiles | CCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(C)(C)OC(=O)C)([C@H]([C@]2(C[C@@]1(C)OC(=O)C(C)C)OC(=O)C)OC(=O)C(C)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients