Euphorprolitherin C
PubChem CID: 57391878
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| Compound Synonyms | Euphorprolitherin C, CHEBI:69723, ((1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7-diacetyloxy-8-benzoyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-14-yl) benzoate, [(1R,2R,3R,4S,5S,7R,8R,9R,10R,11S,14R)-2,7-diacetyloxy-8-benzoyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] benzoate, CHEMBL1927840, Q27138067 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| 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-diacetyloxy-8-benzoyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C41H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSASYCVQYGMNHG-YWVDDHHNSA-N |
| Fcsp3 | 0.4878048780487805 |
| Logs | -4.738 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.852 |
| Compound Name | Euphorprolitherin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 714.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 714.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.739578830769231 |
| Inchi | InChI=1S/C41H46O11/c1-8-31(44)50-33-24(4)21-41(52-26(6)43)32(33)35(48-25(5)42)40-22-47-39(7,38(41)51-37(46)28-17-13-10-14-18-28)34(40)29(23(2)3)19-20-30(40)49-36(45)27-15-11-9-12-16-27/h9-20,24,29-30,32-35,38H,2,8,21-22H2,1,3-7H3/t24-,29+,30+,32+,33-,34-,35+,38+,39+,40+,41+/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)C5=CC=CC=C5)C(=C)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