(2S)-4-[(2R,15R)-2,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one
PubChem CID: 10009077
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| Compound Synonyms | CHEMBL508584 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-4-[(2R,15R)-2,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Is Pains | False |
| Molecular Formula | C37H66O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHRZCYBUTKHFOK-YHDWZXBESA-N |
| Fcsp3 | 0.8918918918918919 |
| Rotatable Bond Count | 28.0 |
| Compound Name | (2S)-4-[(2R,15R)-2,15-dihydroxy-15-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-8-oxopentadecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.481 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 622.481 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 622.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.517853600000005 |
| Inchi | InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-13-12-15-20-31(38)21-16-14-17-22-32(39)28-30-27-29(2)43-37(30)42/h27,29,32-36,39-41H,3-26,28H2,1-2H3/t29-,32+,33-,34+,35-,36+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCCCC(=O)CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylopia Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients