| CAS Number | 58199-96-5 |
| Catalog Number | AG00EEFF(AGN-PC-0SPB7X) |
| Chemical Name | 8-Desacetyl-8-carboxy Daunorubicin Hydrochloride |
| IUPAC Name | (2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid;hydrochloride |
| InChI | InChI=1S/C26H27NO11.ClH/c1-9-20(28)12(27)6-15(37-9)38-14-8-26(35,25(33)34)7-11-17(14)24(32)19-18(22(11)30)21(29)10-4-3-5-13(36-2)16(10)23(19)31;/h3-5,9,12,14-15,20,28,30,32,35H,6-8,27H2,1-2H3,(H,33,34);1H/t9-,12-,14-,15-,20+,26-;/m0./s1 |
| InChI Key | HUXYGCZFLAONTF-BBIPQCLFSA-N |
| MDL Number | MFCD09840341 |
| Molecular Formula | C26H28ClNO11 |
| Molecular Weight | 565.9536 |
| SMILES | COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)O.Cl |
| Synonyms | 8-Desacetyl-8-carboxy Daunorubicin Hydrochloride,
58199-96-5,
CHEMBL3272474,
AKOS032944790,
|
| Complexity | 962 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 6 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 565.135g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 565.956g/mol |
| Monoisotopic Mass | 565.135g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 206A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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