Cis-Annomontacin
PubChem CID: 11028548
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| Compound Synonyms | Cis-Annomontacin, (2S)-2-methyl-4-[(2R,15S)-2,8,15-trihydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one, (2S)-2-methyl-4-((2R,15S)-2,8,15-trihydroxy-15-((2S,5R)-5-((1R)-1-hydroxytridecyl)oxolan-2-yl)pentadecyl)-2H-furan-5-one, CHEMBL110442, 422508-84-7 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-2-methyl-4-[(2R,15S)-2,8,15-trihydroxy-15-[(2S,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C37H68O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALYPJDVVTYTPDW-GZFUHEFUSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -5.339 |
| Rotatable Bond Count | 28.0 |
| Logd | 4.722 |
| Compound Name | Cis-Annomontacin |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.8516528000000045 |
| Inchi | InChI=1S/C37H68O7/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/h27,29,31-36,38-41H,3-26,28H2,1-2H3/t29-,31?,32+,33+,34-,35+,36-/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCC(CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all