Euphorbia substance SPr 5
PubChem CID: 57398868
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| Compound Synonyms | CHEBI:69729, Euphorbia substance SPr 5, CHEMBL1927846, Q27138074 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,6S,10S,11R,13S,14R,15R)-14-[(2Z,4E,6E)-deca-2,4,6-trienoxy]-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C34H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKOQECBSAYYRBF-NTAHFFFWSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.819 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.767 |
| Compound Name | Euphorbia substance SPr 5 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.8233624000000015 |
| Inchi | InChI=1S/C34H48O6/c1-8-9-10-11-12-13-14-15-16-39-30-23(5)33(38)26-17-22(4)28(36)25(26)18-24(20-35)19-27(33)29-32(6,7)34(29,30)40-31(37)21(2)3/h10-15,17,19,21,23,25-27,29-30,35,38H,8-9,16,18,20H2,1-7H3/b11-10+,13-12+,15-14-/t23-,25+,26-,27+,29-,30-,33+,34-/m1/s1 |
| Smiles | CCC/C=C/C=C/C=C\CO[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@H]3CC(=C[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C(C)C)CO)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients