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Ala-Leu-Ala-Leu Daunorubicin hydrochloride , CAS No.76582-70-2
Basic Description
Synonyms | DTXSID10746967 | Ala-Leu-Ala-Leu Daunorubicin Hydrochloride | (2S)-N-[(2S)-1-[[(2S)-1-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2- |
Shipped In | Normal |
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Names and Identifiers
IUPAC Name | (2S)-N-[(2S)-1-[[(2S)-1-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanamide;hydrochloride |
INCHI | InChI=1S/C45H61N5O14.ClH/c1-18(2)13-27(49-41(57)20(5)46)43(59)47-21(6)42(58)50-28(14-19(3)4)44(60)48-26-15-31(63-22(7)36(26)52)64-30-17-45(61,23(8)51)16-25-33(30)40(56)35-34(38(25)54)37(53)24-11-10-12-29(62-9)32(24)39(35)55;/h10-12,18-22,26-28,30-31,36,52,54,56,61H,13-17,46H2,1-9H3,(H,47,59)(H,48,60)(H,49,57)(H,50,58);1H/t20-,21-,22-,26-,27-,28-,30-,31-,36+,45-;/m0./s1 |
InChi Key | LJWJYPAQXONXEF-SKQXRMJDSA-N |
Canonical SMILES | CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C)N)O.Cl |
Isomeric SMILES | C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)O.Cl |
PubChem CID | 71313059 |
Molecular Weight | 932.45 |
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