Pepleomycin Sulfate
[CAS# 68247-85-8]

Identification

• Name: Pepleomycin Sulfate
• Synonyms: [2-[2-[2-[[6-Amino-2-[3-Amino-1-[(2,3-Diamino-3-Oxo-Propyl)Amino]-3-Oxo-Propyl]-5-Methyl-Pyrimidine-4-Carbonyl]Amino]-3-[[2-Hydroxy-4-[[2-Hydroxy-1-[2-[4-[4-[3-(1-Phenylethylamino)Propylcarbamoyl]Thiazol-2-Yl]Thiazol-2-Yl]Ethylcarbamoyl]Propyl]Amino]-1,3-Dimethyl-4-Oxo-Butyl]Amino]-1-(3H-Imidazol-4-Yl)-3-Oxo-Propoxy]-4,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydropyran-3-Yl]Oxy-3,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydropyran-4-Yl] Carbamate; Sulfuric Acid; Carbamic Acid [2-[[2-[2-[[[6-Amino-2-[3-Amino-1-[(2,3-Diamino-3-Oxopropyl)Amino]-3-Oxopropyl]-5-Methyl-4-Pyrimidinyl]-Oxomethyl]Amino]-3-[[2-Hydroxy-4-[[2-Hydroxy-1-[Oxo-[2-[4-[4-[Oxo-[3-(1-Phenylethylamino)Propylamino]Methyl]-2-Thiazolyl]-2-Thiazolyl]Ethylamino]Methyl]Propyl]Amino]-1,3-Dimethyl-4-Oxobutyl]Amino]-1-(3H-Imidazol-4-Yl)-3-Oxopropoxy]-4,5-Dihydroxy-6-(Hydroxymethyl)-3-Tetrahydropyranyl]Oxy]-3,5-Dihydroxy-6-(Hydroxymethyl)-4-Tetrahydropyranyl] Ester; Sulfuric Acid; Carbamic Acid [2-[2-[2-[[6-Amino-2-[3-Amino-1-[(2,3-Diamino-3-Keto-Propyl)Amino]-3-Keto-Propyl]-5-Methyl-Pyrimidine-4-Carbonyl]Amino]-3-[[2-Hydroxy-4-[[2-Hydroxy-1-[2-[4-[4-[3-(1-Phenylethylamino)Propylcarbamoyl]Thiazol-2-Yl]Thiazol-2-Yl]Ethylcarbamoyl]Propyl]Amino]-4-Keto-1,3-Dimethyl-Butyl]Amino]-1-(3H-Imidazol-4-Yl)-3-Keto-Propoxy]-4,5-Dihydroxy-6-Methylol-Tetrahydropyran-3-Yl]Oxy-3,5-Dihydroxy-6-Methylol-Tetrahydropyran-4-Yl] Ester; Sulfuric Acid
• Molecular Formula: C₆₁H₉₀N₁₈O₂₅S₃
• Molecular Weight: 1571.67
• CAS Registry Number: 68247-85-8
• EINECS: 269-484-0
• SMILES: C1=C([NH]C=N1)C(OC2OC(C(O)C(O)C2OC3OC(C(O)C(OC(=O)N)C3O)CO)CO)C(NC(=O)C4=C(C(=NC(=N4)C(NCC(N)C(=O)N)CC(=O)N)N)C)C(=O)NC(C(O)C(C)C(=O)NC(C(O)C)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCNC(C7=CC=CC=C7)C)C.O=[S](O)(O)=O
• InChI: 1S/C61H88N18O21S2.H2O4S/c1-24-39(76-52(79-50(24)64)31(16-37(63)83)71-17-30(62)51(65)89)56(93)78-41(47(32-18-67-23-72-32)98-60-49(45(87)43(85)35(19-80)97-60)99-59-46(88)48(100-61(66)95)44(86)36(20-81)96-59)57(94)73-27(4)42(84)25(2)53(90)77-40(28(5)82)55(92)70-15-12-38-74-34(22-101-38)58-75-33(21-102-58)54(91)69-14-9-13-68-26(3)29-10-7-6-8-11-29;1-5(2,3)4/h6-8,10-11,18,21-23,25-28,30-31,35-36,40-49,59-60,68,71,80-82,84-88H,9,12-17,19-20,62H2,1-5H3,(H2,63,83)(H2,65,89)(H2,66,95)(H,67,72)(H,69,91)(H,70,92)(H,73,94)(H,77,90)(H,78,93)(H2,64,76,79);(H2,1,2,3,4)
• InChIKey: ZHHIHQFAUZZMTG-UHFFFAOYSA-N

Properties

• Boiling point: 1836.4°C at 760 mmHg (Cal.)
• Flash point: 1064.4°C (Cal.)