Crotonkinensin D
PubChem CID: 57401675
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| Compound Synonyms | Crotonkinensin D, CHEMBL1940144 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1R,2R,4S,5S,9R,10S,13S,14S)-14-[2-[(1R,2R,4S,5S,9R,10S,13S,14S)-5-(acetyloxymethyl)-2,14-dihydroxy-5,9-dimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]ethyl]-2,14-dihydroxy-5,9-dimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Is Pains | False |
| Molecular Formula | C44H66O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXXUHHVICRZHRO-NPLDQXTPSA-N |
| Fcsp3 | 0.9090909090909092 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Crotonkinensin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 754.466 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 754.466 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 755.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.423512400000001 |
| Inchi | InChI=1S/C44H66O10/c1-25(45)53-23-37(3)13-7-15-39(5)29-11-9-27-21-41(29,33(47)19-31(37)39)35(49)43(27,51)17-18-44(52)28-10-12-30-40(6)16-8-14-38(4,24-54-26(2)46)32(40)20-34(48)42(30,22-28)36(44)50/h27-34,47-48,51-52H,7-24H2,1-6H3/t27-,28-,29-,30-,31+,32+,33+,34+,37+,38+,39-,40-,41+,42+,43-,44-/m0/s1 |
| Smiles | CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@@H](C3)[C@](C4=O)(CC[C@@]5([C@H]6CC[C@H]7[C@@]8(CCC[C@]([C@H]8C[C@H]([C@]7(C6)C5=O)O)(C)COC(=O)C)C)O)O)O)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients