[(1S,2S,6S,7R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,7-trihydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyloxy-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl tetradecanoate
PubChem CID: 44559593
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| Compound Synonyms | CHEMBL454475 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,6S,7R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,7-trihydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyloxy-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl tetradecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.3 |
| Molecular Formula | C50H82O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUUNQLOAVXRUHP-USWNUNEUSA-N |
| Fcsp3 | 0.84 |
| Logs | -5.055 |
| Rotatable Bond Count | 31.0 |
| Logd | 4.73 |
| Compound Name | [(1S,2S,6S,7R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,7-trihydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetradecanoyloxy-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl tetradecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 842.591 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 842.591 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 843.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.739315199999997 |
| Inchi | InChI=1S/C50H82O10/c1-8-10-12-14-16-18-20-22-24-26-28-30-41(52)58-34-38-33-39-43-47(6,7)50(43,60-37(5)51)46(59-42(53)31-29-27-25-23-21-19-17-15-13-11-9-2)36(4)48(39,56)40-32-35(3)44(54)49(40,57)45(38)55/h32-33,36,39-40,43,45-46,55-57H,8-31,34H2,1-7H3/t36-,39+,40+,43-,45-,46-,48-,49-,50-/m1/s1 |
| Smiles | CCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)([C@@H]([C@H]([C@@]2([C@@H]4C=C(C(=O)[C@]4([C@@H]1O)O)C)O)C)OC(=O)CCCCCCCCCCCCC)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hippomane Mancinella (Plant) Rel Props:Source_db:cmaup_ingredients