Donnaienin
PubChem CID: 21600039
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| Compound Synonyms | donnaienin, (2S)-2-methyl-4-((2R,8S,11S)-2,8,11-trihydroxy-11-((2R,3R,5S)-3-hydroxy-5-((1S)-1-hydroxypentadecyl)oxolan-2-yl)undecyl)-2H-furan-5-one, (2S)-2-methyl-4-[(2R,8S,11S)-2,8,11-trihydroxy-11-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one, CHEMBL443448, SCHEMBL16684788, 198987-63-2 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-2-methyl-4-[(2R,8S,11S)-2,8,11-trihydroxy-11-[(2R,3R,5S)-3-hydroxy-5-[(1S)-1-hydroxypentadecyl]oxolan-2-yl]undecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C35H64O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JTTZQARJVXNGRN-PSLIAIELSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.917 |
| Rotatable Bond Count | 26.0 |
| Logd | 4.472 |
| Compound Name | Donnaienin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.46 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.46 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 612.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.190711800000003 |
| Inchi | InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-30(38)33-25-32(40)34(43-33)31(39)22-21-28(36)18-15-14-16-19-29(37)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3/t26-,28-,29+,30-,31-,32+,33-,34+/m0/s1 |
| Smiles | CCCCCCCCCCCCCC[C@@H]([C@@H]1C[C@H]([C@H](O1)[C@H](CC[C@H](CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beilschmiedia Tsangii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all