49-Chloro-2C-O-Methyl-Avoparcin alpha
[CAS# 119979-33-8]

Identification

• Name: 49-Chloro-2C-O-Methyl-Avoparcin alpha
• Synonyms: Avoparcin Alpha, 49-Chloro-2C-O-Methyl-; Helvecardin A
• Molecular Formula: C₉₀H₁₀₃Cl₂N₉O₃₆
• Molecular Weight: 1957.75
• CAS Registry Number: 119979-33-8
• SMILES: [C@H]1(O[C@H]([C@@H]([C@H](C1)N)O)C)O[C@H]5[C@@H]%14NC([C@H](NC([C@@H]3NC(C(NC([C@@H]([C@@H](C2=CC=C(C=C2)OC4=C(C(=CC3=C4)OC6=C(C=C5C=C6)Cl)O[C@@H]7O[C@@H]([C@H](C([C@H]7O[C@@H]8O[C@H]([C@@H]([C@H](C8)N)O)C)O)O)CO)OC9OC(C(C(C9O)O)O)CO)NC(C(C%10=CC=C(C=C%10)OC%11C(C(C(C(O%11)C)O)O)OC)NC)=O)=O)C%12=CC(=C(C=C%12)O)Cl)=O)=O)C%13=CC=C(C(=C%13)C%15=C([C@H](NC%14=O)C(O)=O)C=C(C=C%15O)O)O)=O
• InChI: 1S/C90H103Cl2N9O36/c1-31-67(108)47(93)27-57(126-31)134-77-38-12-19-52(46(92)22-38)131-54-24-39-23-53(78(54)137-90-80(74(115)71(112)56(30-103)133-90)135-58-28-48(94)68(109)32(2)127-58)129-41-15-8-35(9-16-41)76(136-88-75(116)72(113)70(111)55(29-102)132-88)65(100-81(117)60(95-4)34-6-13-42(14-7-34)130-89-79(125-5)73(114)69(110)33(3)128-89)85(121)97-62(37-11-18-50(106)45(91)21-37)82(118)98-63(39)84(120)96-61-36-10-17-49(105)43(20-36)59-44(25-40(104)26-51(59)107)64(87(123)124)99-86(122)66(77)101-83(61)119/h6-26,31-33,47-48,55-58,60-77,79-80,88-90,95,102-116H,27-30,93-94H2,1-5H3,(H,96,120)(H,97,121)(H,98,118)(H,99,122)(H,100,117)(H,101,119)(H,123,124)/t31-,32-,33?,47-,48-,55?,56+,57-,58-,60?,61+,62?,63+,64-,65+,66-,67-,68-,69?,70?,71+,72?,73?,74?,75?,76+,77+,79?,80+,88?,89?,90-/m0/s1
• InChIKey: ZVRVZYXIMVTOQM-ZUQUPIACSA-N

Properties

• Density: 1.695g/cm³ (Cal.)