[(1R,2S,6R,10S,11R,13S,15R)-13-butanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl decanoate
PubChem CID: 24813123
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| Compound Synonyms | CHEMBL464917 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,15R)-13-butanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl decanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C34H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQRITWSHKHGVDI-IKIZNFIJSA-N |
| Fcsp3 | 0.7941176470588235 |
| Logs | -5.321 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.743 |
| Compound Name | [(1R,2S,6R,10S,11R,13S,15R)-13-butanoyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl decanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 572.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.294654600000001 |
| Inchi | InChI=1S/C34H52O7/c1-7-9-10-11-12-13-14-16-27(35)40-21-24-18-25-29-31(5,6)33(29,41-28(36)15-8-2)19-23(4)34(25,39)26-17-22(3)30(37)32(26,38)20-24/h17-18,23,25-26,29,38-39H,7-16,19-21H2,1-6H3/t23-,25+,26-,29-,32-,33+,34-/m1/s1 |
| Smiles | CCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)(C[C@H]([C@@]2([C@@H]4C=C(C(=O)[C@]4(C1)O)C)O)C)OC(=O)CCC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients