(1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-diene-8-carboxylic acid
PubChem CID: 132606908
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| Compound Synonyms | CHEMBL4129707 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-diene-8-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OSKKVLJBNHCNTC-IKRKAADYSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.026 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.152 |
| Compound Name | (1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-diene-8-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.956045800000001 |
| Inchi | InChI=1S/C22H28O7/c1-10-6-15-20(27,17(10)24)9-13(18(25)26)7-14-16-19(4,5)21(16,29-12(3)23)8-11(2)22(14,15)28/h6-7,11,14-16,27-28H,8-9H2,1-5H3,(H,25,26)/t11-,14+,15-,16-,20-,21+,22-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)C(=O)O)O)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients