4-((13R)-2,13-Dihydroxy-13-((2R)-5-((5R)-5-(1-Hydroxyundecyl)Oxolan-2-Yl)Oxolan-2-Yl)Tridecyl)-2-Methyl-2H-Furan-5-One
PubChem CID: 6711271
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| Compound Synonyms | Asimicin, NSC609700, 4-[(13R)-2,13-dihydroxy-13-[(2R)-5-[(5R)-5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one, 4-((13R)-2,13-Dihydroxy-13-((2R)-5-((5R)-5-(1-Hydroxyundecyl)Oxolan-2-Yl)Oxolan-2-Yl)Tridecyl)-2-Methyl-2H-Furan-5-One, CHEMBL1996175, NSC-609700, NCI60_004772, B627498K049 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[(13R)-2,13-dihydroxy-13-[(2R)-5-[(5R)-5-(1-hydroxyundecyl)oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.7 |
| Molecular Formula | C37H66O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBABCNBNDNGODA-XRLPKKPGSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -5.41 |
| Rotatable Bond Count | 25.0 |
| Logd | 5.012 |
| Compound Name | 4-((13R)-2,13-Dihydroxy-13-((2R)-5-((5R)-5-(1-Hydroxyundecyl)Oxolan-2-Yl)Oxolan-2-Yl)Tridecyl)-2-Methyl-2H-Furan-5-One |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.481 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.481 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 622.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.163153600000005 |
| Inchi | InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28?,30?,31?,32-,33-,34-,35?,36?/m1/s1 |
| Smiles | CCCCCCCCCCC([C@H]1CCC(O1)C2CC[C@@H](O2)[C@@H](CCCCCCCCCCC(CC3=CC(OC3=O)C)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all