Euphorbiaproliferin H
PubChem CID: 56601462
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| Compound Synonyms | Euphorbiaproliferin H, CHEBI:69719, ((1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,4,7-triacetyloxy-8-benzoyloxy-5,9-dimethyl-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,8S,9R,10R,11S,14R)-2,4,7-triacetyloxy-8-benzoyloxy-5,9-dimethyl-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] benzoate, CHEMBL1927837, Q27138062, '3_,5_,15_-O-triacetoxy-7_-14_-O-dibenzoyloxymyrsinol ' |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,4,7-triacetyloxy-8-benzoyloxy-5,9-dimethyl-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 | 6.2 |
| Molecular Formula | C40H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEESWVAHLOUZGM-LDFAREHWSA-N |
| Fcsp3 | 0.475 |
| Logs | -4.512 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.538 |
| Compound Name | Euphorbiaproliferin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 700.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.425859847058824 |
| Inchi | InChI=1S/C40H44O11/c1-22(2)29-18-19-30(49-35(44)27-14-10-8-11-15-27)39-21-46-38(7,33(29)39)37(50-36(45)28-16-12-9-13-17-28)40(51-26(6)43)20-23(3)32(47-24(4)41)31(40)34(39)48-25(5)42/h8-19,23,29-34,37H,1,20-21H2,2-7H3/t23-,29+,30+,31+,32-,33-,34+,37-,38+,39+,40+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[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 |
| 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