Calamistrin A
PubChem CID: 9986162
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| Compound Synonyms | calamistrin A, (2S)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one, (2S)-4-((13S,15R)-13,15-dihydroxy-15-((2R,5R)-5-((1S)-1-hydroxytridecyl)oxolan-2-yl)pentadecyl)-2-methyl-2H-furan-5-one, CHEMBL506094, 220525-49-5 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-4-[(13S,15R)-13,15-dihydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 11.6 |
| Molecular Formula | C37H68O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADPAPZVYVYEBGS-WJTSKZNASA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -5.828 |
| Rotatable Bond Count | 28.0 |
| Logd | 5.109 |
| Compound Name | Calamistrin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.502 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.502 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 608.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.062859000000003 |
| Inchi | InChI=1S/C37H68O6/c1-3-4-5-6-7-8-13-16-19-22-25-33(39)35-26-27-36(43-35)34(40)29-32(38)24-21-18-15-12-10-9-11-14-17-20-23-31-28-30(2)42-37(31)41/h28,30,32-36,38-40H,3-27,29H2,1-2H3/t30-,32-,33-,34+,35+,36+/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](C[C@H](CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all