| CAS Number | 70695-02-2 |
| Catalog Number | AG005SSJ(AGN-PC-00QNXY) |
| Chemical Name | Nargenicin |
| IUPAC Name | [6-hydroxy-16-(1-hydroxyethyl)-13-methoxy-5,17,19-trimethyl-14-oxo-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-4-yl] 1H-pyrrole-2-carboxylate |
| InChI | InChI=1S/C28H37NO8/c1-13-11-14(2)28-17(12-20(34-5)27(33)35-23(13)16(4)30)8-9-18-21(28)22(31)15(3)24(25(18)37-28)36-26(32)19-7-6-10-29-19/h6-11,13,15-18,20-25,29-31H,12H2,1-5H3 |
| InChI Key | YEUSSARNQQYBKH-UHFFFAOYSA-N |
| MDL Number | MFCD08702706 |
| Molecular Formula | C28H37NO8 |
| Molecular Weight | 515.5953 |
| SMILES | C/C([C@]1(O2)[C@](C[C@@H]3OC)([H])C=C[C@@]4([H])[C@@H]2[C@H](OC(C5=CC=CN5)=O)[C@H](C)[C@@H](O)[C@]41[H])=C[C@@H](C)[C@]([C@@H](C)O)([H])OC3=O |
| Synonyms | nargenicin A1,
Nargenicin A1,
70695-02-2,
AC1MVDQJ,
CTK8G1638,
NCI60_003196,
CID3706221,
NSC 355066,
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| Complexity | 966 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 515.252g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 515.603g/mol |
| Monoisotopic Mass | 515.252g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 127A^2 |
| Undefined Atom Stereocenter Count | 12 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number