| CAS Number | 463356-00-5 |
| Catalog Number | AG00E6FV(AGN-PC-047ETT) |
| Chemical Name | Sordarin sodium salt |
| IUPAC Name | sodium;2-[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate |
| InChI | InChI=1S/C27H40O8.Na/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23;/h8,11,13-18,20-23,29-30H,6-7,9-10,12H2,1-5H3,(H,31,32);/q;+1/p-1 |
| InChI Key | ILUKWKGTAAZHDW-UHFFFAOYSA-M |
| MDL Number | MFCD08277029 |
| Molecular Formula | C27H39NaO8 |
| Molecular Weight | 514.5835 |
| SMILES | C[C@H]1O[C@@H](OC[C@@]23[C@@](C(C(C)C)=C[C@@]3([H])C4)(C([O-])=O)[C@@]4(C=O)[C@@]5([H])[C@]([C@H](C)CC5)([H])C2)[C@@H](O)[C@H](O)[C@@H]1OC.[Na+] |
| Synonyms | Sordarin sodium salt,
463356-00-5,
CTK8E8719,
RT-015756,
|
| Complexity | 923 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 514.254g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 514.591g/mol |
| Monoisotopic Mass | 514.254g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 125A^2 |
| Undefined Atom Stereocenter Count | 12 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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