Dihydrobullatacin
PubChem CID: 44575946
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| Compound Synonyms | Dihydrobullatacin, CHEMBL457607 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5S)-3-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyloxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.8 |
| Molecular Formula | C37H68O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPCHTBZFOMVDTA-DHOYQWCCSA-N |
| Fcsp3 | 0.972972972972973 |
| Logs | -7.225 |
| Rotatable Bond Count | 25.0 |
| Logd | 4.673 |
| Compound Name | Dihydrobullatacin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.497 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.497 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 624.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.251252800000005 |
| Inchi | InChI=1S/C37H68O7/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/h28-36,38-40H,3-27H2,1-2H3/t28-,29?,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](CC3C[C@@H](OC3=O)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Bullata (Plant) Rel Props:Source_db:cmaup_ingredients