Squadiolin B
PubChem CID: 44577075
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| Compound Synonyms | squadiolin B, (2S)-2-methyl-4-(9-((2S,5R)-5-((1R,4S,5S,8S,9S)-1,4,5,8,9-pentahydroxynonadecyl)oxolan-2-yl)nonyl)-2H-furan-5-one, (2S)-2-methyl-4-[9-[(2S,5R)-5-[(1R,4S,5S,8S,9S)-1,4,5,8,9-pentahydroxynonadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one, CHEMBL500519, 1017587-52-8 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-2-methyl-4-[9-[(2S,5R)-5-[(1R,4S,5S,8S,9S)-1,4,5,8,9-pentahydroxynonadecyl]oxolan-2-yl]nonyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C37H68O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OICKTCBVAYOJGE-CRYMFWFMSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -3.586 |
| Rotatable Bond Count | 28.0 |
| Logd | 4.821 |
| Compound Name | Squadiolin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.491 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.491 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 640.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.453146600000005 |
| Inchi | InChI=1S/C37H68O8/c1-3-4-5-6-7-11-14-17-20-31(38)32(39)22-23-33(40)34(41)24-25-35(42)36-26-21-30(45-36)19-16-13-10-8-9-12-15-18-29-27-28(2)44-37(29)43/h27-28,30-36,38-42H,3-26H2,1-2H3/t28-,30-,31-,32-,33-,34-,35+,36+/m0/s1 |
| Smiles | CCCCCCCCCC[C@@H]([C@H](CC[C@@H]([C@H](CC[C@H]([C@H]1CC[C@@H](O1)CCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all