Proliferin C
PubChem CID: 46217848
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Proliferin C, CHEBI:69725, ((1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-8-yl) benzoate, [(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate, CHEMBL1927842, Q27138069 |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7,14-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C38H48O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYOFMZYFNGVKDZ-HAHDCZOJSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -4.337 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.943 |
| Compound Name | Proliferin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.309 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 712.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.951950623529412 |
| Inchi | InChI=1S/C38H48O13/c1-10-28(43)48-30-20(2)18-38(51-24(6)42)29(30)32(47-22(4)40)37-19-45-36(9,34(38)49-33(44)25-14-12-11-13-15-25)31(37)26(35(7,8)50-23(5)41)16-17-27(37)46-21(3)39/h11-17,20,26-27,29-32,34H,10,18-19H2,1-9H3/t20-,26-,27+,29+,30-,31-,32+,34+,36+,37+,38+/m0/s1 |
| Smiles | CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[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]2OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients