Euphorbiaproliferin C
PubChem CID: 56601085
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| Compound Synonyms | Euphorbiaproliferin C, CHEBI:69714, ((1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-4-yl) 2-methylpropanoate, [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] 2-methylpropanoate, CHEMBL1927832, BDBM50202479, Q27138057 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7,8-triacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C32H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEMULCZBXUZFOZ-XBPHKDPRSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.032 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.39 |
| Compound Name | Euphorbiaproliferin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 620.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.452390400000002 |
| Inchi | InChI=1S/C32H44O12/c1-15(2)27(38)42-24-16(3)13-32(44-20(7)36)23(24)26(40-17(4)33)31-14-39-30(10,28(32)41-18(5)34)25(31)21(11-12-22(31)37)29(8,9)43-19(6)35/h11-12,15-16,21,23-26,28H,13-14H2,1-10H3/t16-,21-,23+,24-,25-,26+,28-,30+,31+,32+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C(C)C)[C@H]([C@@]34CO[C@]([C@@H]3[C@H](C=CC4=O)C(C)(C)OC(=O)C)([C@@H]2OC(=O)C)C)OC(=O)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