Xylomatenin
PubChem CID: 10484035
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| Compound Synonyms | xylomatenin, (2S)-2-methyl-4-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one, (2S)-2-methyl-4-((2R,13R)-2,8,13-trihydroxy-13-((2R,5R)-5-((Z,1R)-1-hydroxypentadec-4-enyl)oxolan-2-yl)tridecyl)-2H-furan-5-one, CHEMBL448315, 161407-79-0 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| 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)-2-methyl-4-[(2R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(Z,1R)-1-hydroxypentadec-4-enyl]oxolan-2-yl]tridecyl]-2H-furan-5-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Is Pains | False |
| Molecular Formula | C37H66O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTCBNGGFSNXOIY-WLAZQFJTSA-N |
| Fcsp3 | 0.8648648648648649 |
| Rotatable Bond Count | 27.0 |
| Compound Name | Xylomatenin |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.432653600000005 |
| Inchi | InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-33(40)35-25-26-36(44-35)34(41)24-19-18-21-31(38)20-15-14-16-22-32(39)28-30-27-29(2)43-37(30)42/h12-13,27,29,31-36,38-41H,3-11,14-26,28H2,1-2H3/b13-12-/t29-,31?,32+,33+,34+,35+,36+/m0/s1 |
| Smiles | CCCCCCCCCC/C=C\CC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylopia Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients