4-Deacetylvincaleukoblastine 4-(N,N-dimethylglycinate) (ester) sulfate (2:3) (salt)
[CAS# 7281-31-4]

Identification

• Name: 4-Deacetylvincaleukoblastine 4-(N,N-dimethylglycinate) (ester) sulfate (2:3) (salt)
• Synonyms: Lilly 49040; Vinglycinate Sulfate (2:3); Vincaleukoblastine, 26-(Dimethylamino)-, Sulfate (2:3) (Salt)
• Molecular Formula: C₄₈H₆₅N₅O₁₃S
• Molecular Weight: 952.13
• CAS Registry Number: 7281-31-4
• SMILES: [C@@]178[C@@H](N(C2=CC(=C(C=C12)[C@@]5(C3=C(C4=C([NH]3)C=CC=C4)CCN6CC(C5)C[C@](O)(C6)CC)C(OC)=O)OC)C)[C@](O)([C@H](OC(=O)CN(C)C)[C@]9([C@@H]7N(CC8)CC=C9)CC)C(OC)=O.O=[S](=O)(O)O
• InChI: 1S/C48H63N5O9.H2O4S/c1-9-44(57)24-29-25-47(42(55)60-7,38-31(16-20-52(26-29)28-44)30-14-11-12-15-34(30)49-38)33-22-32-35(23-36(33)59-6)51(5)40-46(32)18-21-53-19-13-17-45(10-2,39(46)53)41(48(40,58)43(56)61-8)62-37(54)27-50(3)4;1-5(2,3)4/h11-15,17,22-23,29,39-41,49,57-58H,9-10,16,18-21,24-28H2,1-8H3;(H2,1,2,3,4)/t29?,39-,40+,41+,44-,45+,46+,47-,48-;/m0./s1
• InChIKey: UNMODLJJNIJIBD-KLAPOHTHSA-N