Euphorbiaproliferin I
PubChem CID: 56601463
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| Compound Synonyms | Euphorbiaproliferin I, CHEBI:69720, ((1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,13S,15R)-2,7,15-triacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo(7.6.2.01,10.03,7.011,13)heptadecan-8-yl) benzoate, [(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,13S,15R)-2,7,15-triacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-8-yl] benzoate, CHEMBL1927838, Q27138064 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,13S,15R)-2,7,15-triacetyloxy-5,9,12,12-tetramethyl-4-propanoyloxy-17-oxapentacyclo[7.6.2.01,10.03,7.011,13]heptadecan-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C36H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYJRDCDFSSCHGB-DXJVOVDISA-N |
| Fcsp3 | 0.6944444444444444 |
| Logs | -4.824 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.872 |
| Compound Name | Euphorbiaproliferin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.2070366851063845 |
| Inchi | InChI=1S/C36H46O11/c1-9-25(40)45-28-18(2)16-36(47-21(5)39)27(28)30(44-20(4)38)35-17-42-34(8,32(36)46-31(41)22-13-11-10-12-14-22)29(35)26-23(33(26,6)7)15-24(35)43-19(3)37/h10-14,18,23-24,26-30,32H,9,15-17H2,1-8H3/t18-,23-,24+,26-,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]5[C@@H](C5(C)C)C[C@H]4OC(=O)C)([C@H]2OC(=O)C6=CC=CC=C6)C)OC(=O)C)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients