Euphorbiaproliferin D
PubChem CID: 56601276
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| Compound Synonyms | Euphorbiaproliferin D, CHEBI:69715, ((1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-8-yl) benzoate, [(1S,2R,3R,4S,5S,7R,8S,9R,10R,11S)-2,7-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate, CHEMBL1927833, Q27138058 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| 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-diacetyloxy-11-(2-acetyloxypropan-2-yl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C36H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRKVJOIQCZXSCT-PQTFDODOSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -4.138 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.912 |
| Compound Name | Euphorbiaproliferin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 668.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.463463200000002 |
| Inchi | InChI=1S/C36H44O12/c1-9-26(41)45-28-19(2)17-36(48-22(5)39)27(28)30(44-20(3)37)35-18-43-34(8,32(36)46-31(42)23-13-11-10-12-14-23)29(35)24(15-16-25(35)40)33(6,7)47-21(4)38/h10-16,19,24,27-30,32H,9,17-18H2,1-8H3/t19-,24-,27+,28-,29-,30+,32-,34+,35+,36+/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=CC4=O)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 Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients