Euphorbiaproliferin G
PubChem CID: 56601279
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| Compound Synonyms | Euphorbiaproliferin G, CHEBI:69718, ((1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7,8,14-tetraacetyloxy-5,9-dimethyl-11-prop-1-en-2-yl-16-oxatetracyclo(7.5.2.01,10.03,7)hexadec-12-en-4-yl) propanoate, [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7,8,14-tetraacetyloxy-5,9-dimethyl-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate, CHEMBL1927836, Q27138061 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7,8,14-tetraacetyloxy-5,9-dimethyl-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C31H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQHUWYDTRJJUNN-PMGAOPNISA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -4.247 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.516 |
| Compound Name | Euphorbiaproliferin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.845829200000002 |
| Inchi | InChI=1S/C31H42O11/c1-10-23(36)41-25-16(4)13-31(42-20(8)35)24(25)27(39-18(6)33)30-14-37-29(9,28(31)40-19(7)34)26(30)21(15(2)3)11-12-22(30)38-17(5)32/h11-12,16,21-22,24-28H,2,10,13-14H2,1,3-9H3/t16-,21+,22+,24+,25-,26-,27+,28-,29+,30+,31+/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)C)C(=C)C)([C@@H]2OC(=O)C)C)OC(=O)C)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients