Euphorbiaproliferin B, (rel)-
PubChem CID: 56601084
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| Compound Synonyms | Euphorbiaproliferin B, (rel)-, CHEBI:69713, Euphorbiaproliferin B, CHEMBL1927831, Q27138056 |
|---|---|
| Topological Polar Surface Area | 193.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| 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-benzoyloxy-4-butanoyloxy-5,9-dimethyl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C46H54O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLKWKFVTWFLQRO-NGGQJPHGSA-N |
| Fcsp3 | 0.5434782608695652 |
| Logs | -4.18 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.963 |
| Compound Name | Euphorbiaproliferin B, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 846.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 846.346 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 846.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.434896370491805 |
| Inchi | InChI=1S/C46H54O15/c1-10-17-34(51)57-37-35-38(56-27(3)48)45-25-54-44(9,36(45)32(42(6,7)59-28(4)49)22-23-33(45)55-26(2)47)41(58-39(52)30-18-13-11-14-19-30)46(35,60-29(5)50)24-43(37,8)61-40(53)31-20-15-12-16-21-31/h11-16,18-23,32-33,35-38,41H,10,17,24-25H2,1-9H3/t32-,33+,35+,36-,37+,38+,41+,43+,44+,45+,46+/m0/s1 |
| Smiles | CCCC(=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)C5=CC=CC=C5)OC(=O)C)OC(=O)C6=CC=CC=C6)C)OC(=O)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