chempirical

Vinblastine

C46H58N4O9CAS 865-21-4810.99 g/mol

Open in Covalent MOL file
OHNHNOOONHOOOOON
AlcoholAlkeneEsterEtherTertiary amine

Properties

Molecular formula
C46H58N4O9
Molar mass
810.99 g/mol
Exact mass
810.4204 Da
Melting point
211–216 °C
logP
3.99Crippen estimate
Polar surface area
154.1 Ų
H-bond donors / acceptors
3 / 12
Rotatable bonds
7
Stereocentres
S, R, S, R, S, R, R, R, Rin SMILES atom order

Identifiers

CAS number
865-21-4
SMILES
CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey
JXLYSJRDGCGARV-CFWMRBGOSA-N
InChI
InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • Dimethyl(2β,3β,4β,5α,12β,19α)-15-[(5S,9S)-5-ethyl-5-hydroxy-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3-hydroxy-16-methoxy-1-methyl-6,7-didehydroaspidospermidine-3,4-dicarboxylate
  • Valban
  • Vincaleukoblastine
  • 1H-Indolizino[8,1-cd]carbazole, vincaleukoblastine deriv.
  • 2H-3,7-Methanoazacycloundecino[5,4-b]indole, vincaleukoblastine deriv.
  • Vinblastin
  • VLB
  • Vincaleucoblastine
  • Vincaleucoblastin
  • 1H-Indolizino[8,1-cd]carbazole-5-carboxylic acid, 4-(acetyloxy)-3a-ethyl-9-[5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3a,4,5,5a,6,11,12,13a-octahydro-5-hydroxy-8-methoxy-6-methyl-, methyl ester, [3aR-[3aα,4β,5β,5aβ,9(3R*,5S*,7R*,9S*),10bR*,13aα]]-
  • [3aR-[3aα,4β,5β,5aβ,9(3R*,5S*,7R*,9S*),10bR*,13aα]]-Methyl 4-(acetyloxy)-3a-ethyl-9-[5-ethyl-1,4,5,6,7,8,9,10-octahydro-5-hydroxy-9-(methoxycarbonyl)-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-3a,4,5,5a,6,11,12,13a-octahydro-5-hydroxy-8-methoxy-6-methyl-1H-indolizino[8,1-cd]carbazole-5-carboxylate
  • Rozevin
  • (+)-Vinblastine

Work with Vinblastine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Vinblastine sulfate143-67-994 % similar (+)-Vincristine57-22-789 % similar Vincristine sulfate2068-78-284 % similar Anhydrovinblastine38390-45-382 % similar 4′-Deoxy-20′,20′-difluoro-5′-norvincaleukoblastine162652-95-177 % similar Vinorelbine71486-22-176 % similar Vindesine sulfate59917-39-475 % similar Navelbine125317-39-771 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook