49-Chloro-7-O-De-alpha-D-Mannopyranosyl-2-O-Methyl-Avoparcin alpha
[CAS# 119979-34-9]

Identification

• Name: 49-Chloro-7-O-De-alpha-D-Mannopyranosyl-2-O-Methyl-Avoparcin alpha
• Synonyms: Avoparcin Alpha, 49-Chloro-7-O-De-Alpha-D-Mannopyranosyl-2C-O-Methyl-; Helvecardin B
• Molecular Formula: C₈₄H₉₃Cl₂N₉O₃₁
• Molecular Weight: 1795.61
• CAS Registry Number: 119979-34-9
• SMILES: [C@H]1(O[C@H]([C@@H]([C@H](C1)N)O)C)O[C@H]5[C@@H]%13NC([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)O)NC(C(C9=CC=C(C=C9)OC%10C(C(C(C(O%10)C)O)O)OC)NC)=O)=O)C%11=CC(=C(C=C%11)O)Cl)=O)=O)C%12=CC=C(C(=C%12)C%14=C([C@H](NC%13=O)C(O)=O)C=C(C=C%14O)O)O)=O
• InChI: 1S/C84H93Cl2N9O31/c1-30-65(101)46(87)27-55(117-30)124-72-37-12-19-51(45(86)22-37)122-53-24-38-23-52(73(53)126-84-75(71(107)69(105)54(29-96)123-84)125-56-28-47(88)66(102)31(2)118-56)120-40-15-8-34(9-16-40)68(104)63(94-76(108)58(89-4)33-6-13-41(14-7-33)121-83-74(116-5)70(106)67(103)32(3)119-83)80(112)91-60(36-11-18-49(99)44(85)21-36)77(109)92-61(38)79(111)90-59-35-10-17-48(98)42(20-35)57-43(25-39(97)26-50(57)100)62(82(114)115)93-81(113)64(72)95-78(59)110/h6-26,30-32,46-47,54-56,58-72,74-75,83-84,89,96-107H,27-29,87-88H2,1-5H3,(H,90,111)(H,91,112)(H,92,109)(H,93,113)(H,94,108)(H,95,110)(H,114,115)/t30-,31-,32?,46-,47-,54+,55-,56-,58?,59+,60?,61+,62-,63+,64-,65-,66-,67?,68+,69+,70?,71?,72+,74?,75+,83?,84-/m0/s1
• InChIKey: MVUXVKWQCKGLNW-IQJYUAOFSA-N

Properties

• Density: 1.673g/cm³ (Cal.)