4-Desacetylvinblastine

Name: 4-Desacetylvinblastine
CAS#: 3352-69-0
Chemical Formula: C44H56N4O8
Exact Mass: 768.4098
Molecular Weight: 768.95
Elemental Analysis: C, 68.73; H, 7.34; N, 7.29; O, 16.64

Description: 4-Desacetylvinblastine is a a pro-drug of Vinblastine. An anti-tumor agent used in the treatment of prostate cancer.

IUPAC/Chemical Name: methyl (3aR,3a1R,4R,5S,5aR)-3a-ethyl-9-((5S,7S,9S)-5-ethyl-5-hydroxy-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methano[1]azacycloundecino[5,4-b]indol-9-yl)-4,5-dihydroxy-8-methoxy-6-methyl-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate

InChi Key: NDMPLJNOPCLANR-SAYSVMKTSA-N

InChi Code: 1S/C44H56N4O8/c1-7-40(52)22-26-23-43(38(50)55-5,34-28(14-18-47(24-26)25-40)27-12-9-10-13-31(27)45-34)30-20-29-32(21-33(30)54-4)46(3)36-42(29)16-19-48-17-11-15-41(8-2,35(42)48)37(49)44(36,53)39(51)56-6/h9-13,15,20-21,26,35-37,45,49,52-53H,7-8,14,16-19,22-25H2,1-6H3/t26-,35+,36-,37-,40+,41-,42?,43+,44+/m1/s1

SMILES Code: CC[C@@]1(C[C@@H]2C[C@@](c3c(c4ccccc4[nH]3)CCN(C2)C1)(c5cc6c(cc5OC)N([C@@H]7C68CCN9[C@H]8[C@@](C=CC9)([C@H]([C@@]7(C(=O)OC)O)O)CC)C)C(=O)OC)O

Appearance: Solid powder