13,20-Didecanoylphorbol
PubChem CID: 25009833
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| Compound Synonyms | 13,20-didecanoylphorbol, CHEMBL447356 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,15R)-13-decanoyloxy-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 | 9.4 |
| Molecular Formula | C40H64O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAFHIKDRPMAYPM-QPDGBRRDSA-N |
| Fcsp3 | 0.825 |
| Logs | -5.605 |
| Rotatable Bond Count | 21.0 |
| Logd | 5.334 |
| Compound Name | 13,20-Didecanoylphorbol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.465 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.465 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 656.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.467959000000004 |
| Inchi | InChI=1S/C40H64O7/c1-7-9-11-13-15-17-19-21-33(41)46-27-30-24-31-35-37(5,6)39(35,47-34(42)22-20-18-16-14-12-10-8-2)25-29(4)40(31,45)32-23-28(3)36(43)38(32,44)26-30/h23-24,29,31-32,35,44-45H,7-22,25-27H2,1-6H3/t29-,31+,32-,35-,38-,39+,40-/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)CCCCCCCCC |
| 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