Bullatacin
PubChem CID: 5459105
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| Compound Synonyms | Bullatacin, Asimicin, 4-[(2S,13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one, NSC615484, SCHEMBL2701311, NSC-615484, NCI60_004986, 2(5H)-Furanone,13-dihydroxy-13-[octahydro- 5'-(1-hydroxyundecyl)[2,2'-bifuran]-5-yl]tridecyl]- 5-methyl-, [2R-[2.alpha.[2'R*,5'R*(S*)],5.beta.[1(S*),2R*,13R*]]]- |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 4-[(2S,13S)-2,13-dihydroxy-13-[(2S,5S)-5-[(2S,5S)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.7 |
| Molecular Formula | C37H66O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBABCNBNDNGODA-TVIWBYDISA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -3.435 |
| Rotatable Bond Count | 25.0 |
| Logd | 2.11 |
| Compound Name | Bullatacin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.481 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.481 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 622.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.163153600000005 |
| Inchi | InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28?,30-,31+,32-,33-,34-,35-,36-/m0/s1 |
| Smiles | CCCCCCCCCC[C@H]([C@@H]1CC[C@H](O1)[C@@H]2CC[C@H](O2)[C@H](CCCCCCCCCC[C@@H](CC3=CC(OC3=O)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients